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-amino-3-methylbutanoate

C71H79F8N7O7 — CID 130476162

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-amino-3-methylbutanoate
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](N)C(C)C)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C38H44F4N4O4.C33H35F4N3O3/c1-22(2)33(43)37(49)50-21-25-15-18-28(20-30(25)38(40,41)42)45-35(47)29-11-7-19-46(36(48)32-23(3)8-6-12-31(32)39)34(29)24-13-16-27(17-14-24)44-26-9-4-5-10-26;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/h6,8,12-18,20,22,26,29,33-34,44H,4-5,7,9-11,19,21,43H2,1-3H3,(H,45,47);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t29-,33+,34?;/m0./s1
InChIKeyOWFRWJNYIFILNM-XQYAEWEASA-N
MW1294.44 g/mol
LogP15.00
Rot. Bonds17

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-amino-3-methylbutanoate

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-amino-3-methylbutanoate (PubChem CID 130476162) has the molecular formula C71H79F8N7O7 and a molecular weight of 1294.44 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-amino-3-methylbutanoate.

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-amino-3-methylbutanoate
PubChem CID130476162
Molecular FormulaC71H79F8N7O7
Molecular Weight1294.44 g/mol
Exact Mass1293.59
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-amino-3-methylbutanoate
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](N)C(C)C)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C38H44F4N4O4.C33H35F4N3O3/c1-22(2)33(43)37(49)50-21-25-15-18-28(20-30(25)38(40,41)42)45-35(47)29-11-7-19-46(36(48)32-23(3)8-6-12-31(32)39)34(29)24-13-16-27(17-14-24)44-26-9-4-5-10-26;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/h6,8,12-18,20,22,26,29,33-34,44H,4-5,7,9-11,19,21,43H2,1-3H3,(H,45,47);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t29-,33+,34?;/m0./s1
InChIKeyOWFRWJNYIFILNM-XQYAEWEASA-N
XLogP15.00
TPSA195.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001294.44
LogP ≤ 515.00
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-amino-3-methylbutanoate 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-amino-3-methylbutanoate?
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-amino-3-methylbutanoate (CID 130476162) 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-amino-3-methylbutanoate.
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-amino-3-methylbutanoate?
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-amino-3-methylbutanoate 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](N)C(C)C)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-amino-3-methylbutanoate?
The InChIKey is OWFRWJNYIFILNM-XQYAEWEASA-N. The full InChI is InChI=1S/C38H44F4N4O4.C33H35F4N3O3/c1-22(2)33(43)37(49)50-21-25-15-18-28(20-30(25)38(40,41)42)45-35(47)29-11-7-19-46(36(48)32-23(3)8-6-12-31(32)39)34(29)24-13-16-27(17-14-24)44-26-9-4-5-10-26;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/h6,8,12-18,20,22,26,29,33-34,44H,4-5,7,9-11,19,21,43H2,1-3H3,(H,45,47);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t29-,33+,34?;/m0./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-amino-3-methylbutanoate?
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-amino-3-methylbutanoate has a molecular weight of 1294.44 g/mol, XLogP of 15.00, 17 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-amino-3-methylbutanoate is sourced from PubChem (CID 130476162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).