(Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate

C48H48F10N4O8 — CID 144811980

IUPAC(Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate
SMILESCC.CCOC(=O)/C=C\COc1ccc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc1C(F)(F)F.O=C(O)/C=C\COc1ccc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc1C(F)(F)F
InChIInChI=1S/C24H23F5N2O4.C22H19F5N2O4.C2H6/c1-2-34-21(32)4-3-13-35-20-8-6-16(14-18(20)24(27,28)29)19-7-5-17(15-30-19)22(33)31-11-9-23(25,26)10-12-31;23-21(24)7-9-29(10-8-21)20(32)15-3-5-17(28-13-15)14-4-6-18(16(12-14)22(25,26)27)33-11-1-2-19(30)31;1-2/h3-8,14-15H,2,9-13H2,1H3;1-6,12-13H,7-11H2,(H,30,31);1-2H3/b4-3-;2-1-;
InChIKeyVOIPEJVOGBUGHT-QNGUCMOKSA-N
MW998.91 g/mol
LogP10.82
Rot. Bonds13

About (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate

(Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate (PubChem CID 144811980) has the molecular formula C48H48F10N4O8 and a molecular weight of 998.91 g/mol. Its IUPAC name is (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate.

Molecular Properties

Compound Name(Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate
PubChem CID144811980
Molecular FormulaC48H48F10N4O8
Molecular Weight998.91 g/mol
Exact Mass998.33
IUPAC Name(Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate
SMILESCC.CCOC(=O)/C=C\COc1ccc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc1C(F)(F)F.O=C(O)/C=C\COc1ccc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc1C(F)(F)F
InChIInChI=1S/C24H23F5N2O4.C22H19F5N2O4.C2H6/c1-2-34-21(32)4-3-13-35-20-8-6-16(14-18(20)24(27,28)29)19-7-5-17(15-30-19)22(33)31-11-9-23(25,26)10-12-31;23-21(24)7-9-29(10-8-21)20(32)15-3-5-17(28-13-15)14-4-6-18(16(12-14)22(25,26)27)33-11-1-2-19(30)31;1-2/h3-8,14-15H,2,9-13H2,1H3;1-6,12-13H,7-11H2,(H,30,31);1-2H3/b4-3-;2-1-;
InChIKeyVOIPEJVOGBUGHT-QNGUCMOKSA-N
XLogP10.82
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.91
LogP ≤ 510.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate with MolForge

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Related Compounds

5-[4-Butoxy-3-[[[2-fluoranyl-4-(trifluoromethyl)phenyl]carbonylamino]methyl]phenyl]-4,6-dimethyl-pyridine-3-carboxylic acid
CID 52948223
4-[(6-{2-[2-(4-Methyl-1-piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274462
4-[(6-{2-[2-(1-Piperidinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274469
4-[(6-{2-[2-(4-Morpholinyl)ethyl]-1-benzofuran-5-yl}-3-pyridinyl)carbonyl]morpholine
CID 22274699
(6-{2-[2-((2R,6S)-2,6-Dimethyl-piperidin-1-yl)-ethyl]-benzofuran-5-yl}-pyridin-3-yl)-morpholin-4-yl-methanone
CID 44374769
Chmfl-abl/kit-155
CID 132546210
N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide;2,2,2-trifluoroacetic acid
CID 44536223
methyl 6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylate
CID 127046726
6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxylic acid
CID 127046727
6-(4-(4-methoxybenzoyl) piperidine-1-carbonyl)-N-methyl-N-(1-(4-(trifluoromethoxy) benzyl)piperidin-4-yl)nicotinamide
CID 66710720
2-[4-ethoxy-3-[5-fluoro-2-[(E)-3-pyridin-2-ylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648428
N-((trans)-3-fluoro-1-(4-(trifluoromethoxy)benzyl)piperidin-4-yl)-5-(4-(4-(methylsulfonyl)phenoxy)piperidine-1-carbonyl)picolinamide
CID 146676208

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate?
The IUPAC name of (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate (CID 144811980) is (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate.
What is the SMILES notation for (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate?
The canonical SMILES for (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate is CC.CCOC(=O)/C=C\COc1ccc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc1C(F)(F)F.O=C(O)/C=C\COc1ccc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc1C(F)(F)F.
What is the InChIKey of (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate?
The InChIKey is VOIPEJVOGBUGHT-QNGUCMOKSA-N. The full InChI is InChI=1S/C24H23F5N2O4.C22H19F5N2O4.C2H6/c1-2-34-21(32)4-3-13-35-20-8-6-16(14-18(20)24(27,28)29)19-7-5-17(15-30-19)22(33)31-11-9-23(25,26)10-12-31;23-21(24)7-9-29(10-8-21)20(32)15-3-5-17(28-13-15)14-4-6-18(16(12-14)22(25,26)27)33-11-1-2-19(30)31;1-2/h3-8,14-15H,2,9-13H2,1H3;1-6,12-13H,7-11H2,(H,30,31);1-2H3/b4-3-;2-1-;.
What are the key properties of (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate?
(Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate has a molecular weight of 998.91 g/mol, XLogP of 10.82, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoic acid;ethane;ethyl (Z)-4-[4-[5-(4,4-difluoropiperidine-1-carbonyl)-2-pyridinyl]-2-(trifluoromethyl)phenoxy]but-2-enoate is sourced from PubChem (CID 144811980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).