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-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate

C76H88F8N8O8 — CID 130476181

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-[[(2S)-2-amino-3-methylbutanoyl]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](NC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C43H53F4N5O5.C33H35F4N3O3/c1-24(2)36(48)40(54)51-37(25(3)4)42(56)57-23-28-17-20-31(22-33(28)43(45,46)47)50-39(53)32-13-9-21-52(41(55)35-26(5)10-8-14-34(35)44)38(32)27-15-18-30(19-16-27)49-29-11-6-7-12-29;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/h8,10,14-20,22,24-25,29,32,36-38,49H,6-7,9,11-13,21,23,48H2,1-5H3,(H,50,53)(H,51,54);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t32-,36-,37+,38-;/m0./s1
InChIKeyVHDSSIDYRQCBSQ-KDJSPSNTSA-N
MW1393.57 g/mol
LogP15.14
Rot. Bonds20

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-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (PubChem CID 130476181) has the molecular formula C76H88F8N8O8 and a molecular weight of 1393.57 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-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate
PubChem CID130476181
Molecular FormulaC76H88F8N8O8
Molecular Weight1393.57 g/mol
Exact Mass1392.66
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-[[(2S)-2-amino-3-methylbutanoyl]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](NC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C43H53F4N5O5.C33H35F4N3O3/c1-24(2)36(48)40(54)51-37(25(3)4)42(56)57-23-28-17-20-31(22-33(28)43(45,46)47)50-39(53)32-13-9-21-52(41(55)35-26(5)10-8-14-34(35)44)38(32)27-15-18-30(19-16-27)49-29-11-6-7-12-29;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/h8,10,14-20,22,24-25,29,32,36-38,49H,6-7,9,11-13,21,23,48H2,1-5H3,(H,50,53)(H,51,54);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t32-,36-,37+,38-;/m0./s1
InChIKeyVHDSSIDYRQCBSQ-KDJSPSNTSA-N
XLogP15.14
TPSA224.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms100
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001393.57
LogP ≤ 515.14
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate (CID 130476181) 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-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]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](NC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(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-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate?
The InChIKey is VHDSSIDYRQCBSQ-KDJSPSNTSA-N. The full InChI is InChI=1S/C43H53F4N5O5.C33H35F4N3O3/c1-24(2)36(48)40(54)51-37(25(3)4)42(56)57-23-28-17-20-31(22-33(28)43(45,46)47)50-39(53)32-13-9-21-52(41(55)35-26(5)10-8-14-34(35)44)38(32)27-15-18-30(19-16-27)49-29-11-6-7-12-29;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/h8,10,14-20,22,24-25,29,32,36-38,49H,6-7,9,11-13,21,23,48H2,1-5H3,(H,50,53)(H,51,54);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t32-,36-,37+,38-;/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-[[(2S)-2-amino-3-methylbutanoyl]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-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate has a molecular weight of 1393.57 g/mol, XLogP of 15.14, 20 rotatable bonds, 7 hydrogen bond donors, and 11 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-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 130476181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).