[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen

C153H171F31N22O19S9 — CID 158800503

IUPAC[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen
SMILESC=C(OCC)[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.CC[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.CN[C@H]1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.Cc1c(-c2ccc(C(=O)N3CCC(C(C)(F)F)CC3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC(C)CC3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCCC(C(C)(F)F)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC[C@@H](CN(C)C)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC[C@H](CN(C)C)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)s2)noc1C(F)(F)F.[H][H]
InChIInChI=1S/C19H21F3N2O3S.2C18H22F3N3O2S.2C17H17F5N2O2S.C17H19F3N2O2S.C16H18F3N3O2S.C16H17F3N2O2S.C15H16F3N3O2S.H2/c1-4-26-12(3)13-6-5-9-24(10-13)18(25)15-8-7-14(28-15)16-11(2)17(27-23-16)19(20,21)22;2*1-11-15(22-26-16(11)18(19,20)21)13-6-7-14(27-13)17(25)24-8-4-5-12(10-24)9-23(2)3;1-9-13(23-26-14(9)17(20,21)22)11-3-4-12(27-11)15(25)24-7-5-10(6-8-24)16(2,18)19;1-9-13(23-26-14(9)17(20,21)22)11-5-6-12(27-11)15(25)24-7-3-4-10(8-24)16(2,18)19;1-3-11-5-4-8-22(9-11)16(23)13-7-6-12(25-13)14-10(2)15(24-21-14)17(18,19)20;1-9-13(20-24-14(9)16(17,18)19)11-4-5-12(25-11)15(23)22-7-6-10(8-22)21(2)3;1-9-5-7-21(8-6-9)15(22)12-4-3-11(24-12)13-10(2)14(23-20-13)16(17,18)19;1-8-12(20-23-13(8)15(16,17)18)10-3-4-11(24-10)14(22)21-6-5-9(7-21)19-2;/h7-8,13H,3-6,9-10H2,1-2H3;2*6-7,12H,4-5,8-10H2,1-3H3;3-4,10H,5-8H2,1-2H3;5-6,10H,3-4,7-8H2,1-2H3;6-7,11H,3-5,8-9H2,1-2H3;4-5,10H,6-8H2,1-3H3;3-4,9H,5-8H2,1-2H3;3-4,9,19H,5-7H2,1-2H3;1H/t13-;2*12-;;;11-;10-;;9-;/m110..11.0./s1
InChIKeyITKQHANOARCOCW-NKZPQUBESA-N
MW3499.73 g/mol
LogP40.41
Rot. Bonds30

About [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen

[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen (PubChem CID 158800503) has the molecular formula C153H171F31N22O19S9 and a molecular weight of 3499.73 g/mol. Its IUPAC name is [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen.

Molecular Properties

Compound Name[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen
PubChem CID158800503
Molecular FormulaC153H171F31N22O19S9
Molecular Weight3499.73 g/mol
Exact Mass3497.01
IUPAC Name[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen
SMILESC=C(OCC)[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.CC[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.CN[C@H]1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.Cc1c(-c2ccc(C(=O)N3CCC(C(C)(F)F)CC3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC(C)CC3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCCC(C(C)(F)F)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC[C@@H](CN(C)C)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC[C@H](CN(C)C)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)s2)noc1C(F)(F)F.[H][H]
InChIInChI=1S/C19H21F3N2O3S.2C18H22F3N3O2S.2C17H17F5N2O2S.C17H19F3N2O2S.C16H18F3N3O2S.C16H17F3N2O2S.C15H16F3N3O2S.H2/c1-4-26-12(3)13-6-5-9-24(10-13)18(25)15-8-7-14(28-15)16-11(2)17(27-23-16)19(20,21)22;2*1-11-15(22-26-16(11)18(19,20)21)13-6-7-14(27-13)17(25)24-8-4-5-12(10-24)9-23(2)3;1-9-13(23-26-14(9)17(20,21)22)11-3-4-12(27-11)15(25)24-7-5-10(6-8-24)16(2,18)19;1-9-13(23-26-14(9)17(20,21)22)11-5-6-12(27-11)15(25)24-7-3-4-10(8-24)16(2,18)19;1-3-11-5-4-8-22(9-11)16(23)13-7-6-12(25-13)14-10(2)15(24-21-14)17(18,19)20;1-9-13(20-24-14(9)16(17,18)19)11-4-5-12(25-11)15(23)22-7-6-10(8-22)21(2)3;1-9-5-7-21(8-6-9)15(22)12-4-3-11(24-12)13-10(2)14(23-20-13)16(17,18)19;1-8-12(20-23-13(8)15(16,17)18)10-3-4-11(24-10)14(22)21-6-5-9(7-21)19-2;/h7-8,13H,3-6,9-10H2,1-2H3;2*6-7,12H,4-5,8-10H2,1-3H3;3-4,10H,5-8H2,1-2H3;5-6,10H,3-4,7-8H2,1-2H3;6-7,11H,3-5,8-9H2,1-2H3;4-5,10H,6-8H2,1-3H3;3-4,9H,5-8H2,1-2H3;3-4,9,19H,5-7H2,1-2H3;1H/t13-;2*12-;;;11-;10-;;9-;/m110..11.0./s1
InChIKeyITKQHANOARCOCW-NKZPQUBESA-N
XLogP40.41
TPSA448.04 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds30
Heavy Atoms234
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003499.73
LogP ≤ 540.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen?
The IUPAC name of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen (CID 158800503) is [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen.
What is the SMILES notation for [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen?
The canonical SMILES for [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen is C=C(OCC)[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.CC[C@@H]1CCCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.CN[C@H]1CCN(C(=O)c2ccc(-c3noc(C(F)(F)F)c3C)s2)C1.Cc1c(-c2ccc(C(=O)N3CCC(C(C)(F)F)CC3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC(C)CC3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCCC(C(C)(F)F)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC[C@@H](CN(C)C)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CCC[C@H](CN(C)C)C3)s2)noc1C(F)(F)F.Cc1c(-c2ccc(C(=O)N3CC[C@@H](N(C)C)C3)s2)noc1C(F)(F)F.[H][H].
What is the InChIKey of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen?
The InChIKey is ITKQHANOARCOCW-NKZPQUBESA-N. The full InChI is InChI=1S/C19H21F3N2O3S.2C18H22F3N3O2S.2C17H17F5N2O2S.C17H19F3N2O2S.C16H18F3N3O2S.C16H17F3N2O2S.C15H16F3N3O2S.H2/c1-4-26-12(3)13-6-5-9-24(10-13)18(25)15-8-7-14(28-15)16-11(2)17(27-23-16)19(20,21)22;2*1-11-15(22-26-16(11)18(19,20)21)13-6-7-14(27-13)17(25)24-8-4-5-12(10-24)9-23(2)3;1-9-13(23-26-14(9)17(20,21)22)11-3-4-12(27-11)15(25)24-7-5-10(6-8-24)16(2,18)19;1-9-13(23-26-14(9)17(20,21)22)11-5-6-12(27-11)15(25)24-7-3-4-10(8-24)16(2,18)19;1-3-11-5-4-8-22(9-11)16(23)13-7-6-12(25-13)14-10(2)15(24-21-14)17(18,19)20;1-9-13(20-24-14(9)16(17,18)19)11-4-5-12(25-11)15(23)22-7-6-10(8-22)21(2)3;1-9-5-7-21(8-6-9)15(22)12-4-3-11(24-12)13-10(2)14(23-20-13)16(17,18)19;1-8-12(20-23-13(8)15(16,17)18)10-3-4-11(24-10)14(22)21-6-5-9(7-21)19-2;/h7-8,13H,3-6,9-10H2,1-2H3;2*6-7,12H,4-5,8-10H2,1-3H3;3-4,10H,5-8H2,1-2H3;5-6,10H,3-4,7-8H2,1-2H3;6-7,11H,3-5,8-9H2,1-2H3;4-5,10H,6-8H2,1-3H3;3-4,9H,5-8H2,1-2H3;3-4,9,19H,5-7H2,1-2H3;1H/t13-;2*12-;;;11-;10-;;9-;/m110..11.0./s1.
What are the key properties of [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen?
[3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen has a molecular weight of 3499.73 g/mol, XLogP of 40.41, 30 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[4-(1,1-difluoroethyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-[(dimethylamino)methyl]piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-(1-ethoxyethenyl)piperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3R)-3-ethylpiperidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;[(3S)-3-(methylamino)pyrrolidin-1-yl]-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;(4-methylpiperidin-1-yl)-[5-[4-methyl-5-(trifluoromethyl)-1,2-oxazol-3-yl]thiophen-2-yl]methanone;molecular hydrogen is sourced from PubChem (CID 158800503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).