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-[(2-aminoacetyl)amino]-3-methylbutanoate

C73H82F8N8O8 — CID 130476165

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-[(2-aminoacetyl)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)CN)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C40H47F4N5O5.C33H35F4N3O3/c1-23(2)35(48-33(50)21-45)39(53)54-22-26-15-18-29(20-31(26)40(42,43)44)47-37(51)30-11-7-19-49(38(52)34-24(3)8-6-12-32(34)41)36(30)25-13-16-28(17-14-25)46-27-9-4-5-10-27;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/h6,8,12-18,20,23,27,30,35-36,46H,4-5,7,9-11,19,21-22,45H2,1-3H3,(H,47,51)(H,48,50);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t30-,35+,36-;/m0./s1
InChIKeySWXJPMMGZRBJHV-RPTHYZOUSA-N
MW1351.49 g/mol
LogP14.11
Rot. Bonds19

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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate (PubChem CID 130476165) has the molecular formula C73H82F8N8O8 and a molecular weight of 1351.49 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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate
PubChem CID130476165
Molecular FormulaC73H82F8N8O8
Molecular Weight1351.49 g/mol
Exact Mass1350.61
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-[(2-aminoacetyl)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)CN)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C40H47F4N5O5.C33H35F4N3O3/c1-23(2)35(48-33(50)21-45)39(53)54-22-26-15-18-29(20-31(26)40(42,43)44)47-37(51)30-11-7-19-49(38(52)34-24(3)8-6-12-32(34)41)36(30)25-13-16-28(17-14-25)46-27-9-4-5-10-27;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/h6,8,12-18,20,23,27,30,35-36,46H,4-5,7,9-11,19,21-22,45H2,1-3H3,(H,47,51)(H,48,50);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t30-,35+,36-;/m0./s1
InChIKeySWXJPMMGZRBJHV-RPTHYZOUSA-N
XLogP14.11
TPSA224.53 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001351.49
LogP ≤ 514.11
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-[(2-aminoacetyl)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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate (CID 130476165) 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-[(2-aminoacetyl)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-[(2-aminoacetyl)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-[(2-aminoacetyl)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)CN)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-[(2-aminoacetyl)amino]-3-methylbutanoate?
The InChIKey is SWXJPMMGZRBJHV-RPTHYZOUSA-N. The full InChI is InChI=1S/C40H47F4N5O5.C33H35F4N3O3/c1-23(2)35(48-33(50)21-45)39(53)54-22-26-15-18-29(20-31(26)40(42,43)44)47-37(51)30-11-7-19-49(38(52)34-24(3)8-6-12-32(34)41)36(30)25-13-16-28(17-14-25)46-27-9-4-5-10-27;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/h6,8,12-18,20,23,27,30,35-36,46H,4-5,7,9-11,19,21-22,45H2,1-3H3,(H,47,51)(H,48,50);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42)/t30-,35+,36-;/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-[(2-aminoacetyl)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-[(2-aminoacetyl)amino]-3-methylbutanoate has a molecular weight of 1351.49 g/mol, XLogP of 14.11, 19 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-[(2-aminoacetyl)amino]-3-methylbutanoate is sourced from PubChem (CID 130476165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).