2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate

C69H75F8N7O7 — CID 130476157

IUPAC2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](C)N)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H40F4N4O4.C33H35F4N3O3/c1-21-7-5-11-30(37)31(21)34(46)44-18-6-10-28(32(44)23-12-15-26(16-13-23)42-25-8-3-4-9-25)33(45)43-27-17-14-24(20-48-35(47)22(2)41)29(19-27)36(38,39)40;1-20-6-4-10-28(34)29(20)32(43)40-17-5-9-26(30(40)21-11-14-24(15-12-21)38-23-7-2-3-8-23)31(42)39-25-16-13-22(19-41)27(18-25)33(35,36)37/h5,7,11-17,19,22,25,28,32,42H,3-4,6,8-10,18,20,41H2,1-2H3,(H,43,45);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t22-,28+,32?;/m1./s1
InChIKeyPPWVVYKMPXAZQK-AYEHVGHISA-N
MW1266.38 g/mol
LogP14.36
Rot. Bonds16

About 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate

2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate (PubChem CID 130476157) has the molecular formula C69H75F8N7O7 and a molecular weight of 1266.38 g/mol. Its IUPAC name is 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate.

Molecular Properties

Compound Name2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate
PubChem CID130476157
Molecular FormulaC69H75F8N7O7
Molecular Weight1266.38 g/mol
Exact Mass1265.56
IUPAC Name2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](C)N)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C36H40F4N4O4.C33H35F4N3O3/c1-21-7-5-11-30(37)31(21)34(46)44-18-6-10-28(32(44)23-12-15-26(16-13-23)42-25-8-3-4-9-25)33(45)43-27-17-14-24(20-48-35(47)22(2)41)29(19-27)36(38,39)40;1-20-6-4-10-28(34)29(20)32(43)40-17-5-9-26(30(40)21-11-14-24(15-12-21)38-23-7-2-3-8-23)31(42)39-25-16-13-22(19-41)27(18-25)33(35,36)37/h5,7,11-17,19,22,25,28,32,42H,3-4,6,8-10,18,20,41H2,1-2H3,(H,43,45);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t22-,28+,32?;/m1./s1
InChIKeyPPWVVYKMPXAZQK-AYEHVGHISA-N
XLogP14.36
TPSA195.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.38
LogP ≤ 514.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate?
The IUPAC name of 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate (CID 130476157) is 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate.
What is the SMILES notation for 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate?
The canonical SMILES for 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](C)N)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate?
The InChIKey is PPWVVYKMPXAZQK-AYEHVGHISA-N. The full InChI is InChI=1S/C36H40F4N4O4.C33H35F4N3O3/c1-21-7-5-11-30(37)31(21)34(46)44-18-6-10-28(32(44)23-12-15-26(16-13-23)42-25-8-3-4-9-25)33(45)43-27-17-14-24(20-48-35(47)22(2)41)29(19-27)36(38,39)40;1-20-6-4-10-28(34)29(20)32(43)40-17-5-9-26(30(40)21-11-14-24(15-12-21)38-23-7-2-3-8-23)31(42)39-25-16-13-22(19-41)27(18-25)33(35,36)37/h5,7,11-17,19,22,25,28,32,42H,3-4,6,8-10,18,20,41H2,1-2H3,(H,43,45);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t22-,28+,32?;/m1./s1.
What are the key properties of 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate?
2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate has a molecular weight of 1266.38 g/mol, XLogP of 14.36, 16 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)-N-[4-(hydroxymethyl)-3-(trifluoromethyl)phenyl]piperidine-3-carboxamide;[4-[[(2R,3S)-2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)phenyl]methyl (2R)-2-aminopropanoate is sourced from PubChem (CID 130476157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).