[3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate

C91H104Cl3F12N7O13 — CID 157430179

IUPAC[3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)CCc4cc(Cl)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)CCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.NCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C31H35ClF4N2O4.C30H33ClF4N2O4.C22H29FN2O5.C8H7ClF3N/c1-19-17-37(11-12-38(19)24-6-7-27(33)26(16-24)29(40)41-2)25-9-10-30(42-18-25,21-4-5-21)28(39)8-3-20-13-22(31(34,35)36)15-23(32)14-20;1-18-16-36(10-11-37(18)23-5-6-26(32)25(15-23)28(39)40)24-8-9-29(41-17-24,20-3-4-20)27(38)7-2-19-12-21(30(33,34)35)14-22(31)13-19;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;9-7-2-5(4-13)1-6(3-7)8(10,11)12/h6-7,13-16,19,21,25H,3-5,8-12,17-18H2,1-2H3;5-6,12-15,18,20,24H,2-4,7-11,16-17H2,1H3,(H,39,40);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-3H,4,13H2/t19-,25+,30-;18-,24+,29-;14-,17+,22-;/m000./s1
InChIKeyBQKXYYMHSDNRSK-GRZLGUFOSA-N
MW1838.20 g/mol
LogP17.91
Rot. Bonds22

About [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate

[3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate (PubChem CID 157430179) has the molecular formula C91H104Cl3F12N7O13 and a molecular weight of 1838.20 g/mol. Its IUPAC name is [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate.

Molecular Properties

Compound Name[3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
PubChem CID157430179
Molecular FormulaC91H104Cl3F12N7O13
Molecular Weight1838.20 g/mol
Exact Mass1835.66
IUPAC Name[3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)CCc4cc(Cl)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)CCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.NCc1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C31H35ClF4N2O4.C30H33ClF4N2O4.C22H29FN2O5.C8H7ClF3N/c1-19-17-37(11-12-38(19)24-6-7-27(33)26(16-24)29(40)41-2)25-9-10-30(42-18-25,21-4-5-21)28(39)8-3-20-13-22(31(34,35)36)15-23(32)14-20;1-18-16-36(10-11-37(18)23-5-6-26(32)25(15-23)28(39)40)24-8-9-29(41-17-24,20-3-4-20)27(38)7-2-19-12-21(30(33,34)35)14-22(31)13-19;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;9-7-2-5(4-13)1-6(3-7)8(10,11)12/h6-7,13-16,19,21,25H,3-5,8-12,17-18H2,1-2H3;5-6,12-15,18,20,24H,2-4,7-11,16-17H2,1H3,(H,39,40);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-3H,4,13H2/t19-,25+,30-;18-,24+,29-;14-,17+,22-;/m000./s1
InChIKeyBQKXYYMHSDNRSK-GRZLGUFOSA-N
XLogP17.91
TPSA234.49 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.20
LogP ≤ 517.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
The IUPAC name of [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate (CID 157430179) is [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate.
What is the SMILES notation for [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
The canonical SMILES for [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate is COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)CCc4cc(Cl)cc(C(F)(F)F)c4)(C4CC4)OC3)C[C@@H]2C)ccc1F.COC(=O)c1cc(N2CCN([C@@H]3CC[C@@](C(=O)O)(C4CC4)OC3)C[C@@H]2C)ccc1F.C[C@H]1CN([C@@H]2CC[C@@](C(=O)CCc3cc(Cl)cc(C(F)(F)F)c3)(C3CC3)OC2)CCN1c1ccc(F)c(C(=O)O)c1.NCc1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
The InChIKey is BQKXYYMHSDNRSK-GRZLGUFOSA-N. The full InChI is InChI=1S/C31H35ClF4N2O4.C30H33ClF4N2O4.C22H29FN2O5.C8H7ClF3N/c1-19-17-37(11-12-38(19)24-6-7-27(33)26(16-24)29(40)41-2)25-9-10-30(42-18-25,21-4-5-21)28(39)8-3-20-13-22(31(34,35)36)15-23(32)14-20;1-18-16-36(10-11-37(18)23-5-6-26(32)25(15-23)28(39)40)24-8-9-29(41-17-24,20-3-4-20)27(38)7-2-19-12-21(30(33,34)35)14-22(31)13-19;1-14-12-24(17-7-8-22(21(27)28,30-13-17)15-3-4-15)9-10-25(14)16-5-6-19(23)18(11-16)20(26)29-2;9-7-2-5(4-13)1-6(3-7)8(10,11)12/h6-7,13-16,19,21,25H,3-5,8-12,17-18H2,1-2H3;5-6,12-15,18,20,24H,2-4,7-11,16-17H2,1H3,(H,39,40);5-6,11,14-15,17H,3-4,7-10,12-13H2,1-2H3,(H,27,28);1-3H,4,13H2/t19-,25+,30-;18-,24+,29-;14-,17+,22-;/m000./s1.
What are the key properties of [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate?
[3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate has a molecular weight of 1838.20 g/mol, XLogP of 17.91, 22 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-5-(trifluoromethyl)phenyl]methanamine;5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoic acid;(2S,5R)-2-cyclopropyl-5-[(3S)-4-(4-fluoro-3-methoxycarbonylphenyl)-3-methylpiperazin-1-yl]oxane-2-carboxylic acid;methyl 5-[(2S)-4-[(3R,6S)-6-[3-[3-chloro-5-(trifluoromethyl)phenyl]propanoyl]-6-cyclopropyloxan-3-yl]-2-methylpiperazin-1-yl]-2-fluorobenzoate is sourced from PubChem (CID 157430179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).