(2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid

C93H118F8N8O13 — CID 158474101

IUPAC(2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C44H54F4N4O5.C33H35F4N3O3.C16H29NO5/c1-25(2)34(23-37(53)39(49)26(3)4)43(56)57-24-29-17-20-32(22-35(29)44(46,47)48)51-41(54)33-13-9-21-52(42(55)38-27(5)10-8-14-36(38)45)40(33)28-15-18-31(19-16-28)50-30-11-6-7-12-30;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;1-9(2)11(14(19)20)8-12(18)13(10(3)4)17-15(21)22-16(5,6)7/h8,10,14-20,22,25-26,30,33-34,39-40,50H,6-7,9,11-13,21,23-24,49H2,1-5H3,(H,51,54);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42);9-11,13H,8H2,1-7H3,(H,17,21)(H,19,20)/t33-,34-,39-,40-;26-,30-;11-,13-/m000/s1
InChIKeyHGSIELKEJCDUSR-FCEZKIIOSA-N
MW1707.99 g/mol
LogP19.08
Rot. Bonds28

About (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid

(2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid (PubChem CID 158474101) has the molecular formula C93H118F8N8O13 and a molecular weight of 1707.99 g/mol. Its IUPAC name is (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid.

Molecular Properties

Compound Name(2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid
PubChem CID158474101
Molecular FormulaC93H118F8N8O13
Molecular Weight1707.99 g/mol
Exact Mass1706.87
IUPAC Name(2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid
SMILESCC(C)[C@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](CC(=O)[C@@H](N)C(C)C)C(C)C)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C44H54F4N4O5.C33H35F4N3O3.C16H29NO5/c1-25(2)34(23-37(53)39(49)26(3)4)43(56)57-24-29-17-20-32(22-35(29)44(46,47)48)51-41(54)33-13-9-21-52(42(55)38-27(5)10-8-14-36(38)45)40(33)28-15-18-31(19-16-28)50-30-11-6-7-12-30;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;1-9(2)11(14(19)20)8-12(18)13(10(3)4)17-15(21)22-16(5,6)7/h8,10,14-20,22,25-26,30,33-34,39-40,50H,6-7,9,11-13,21,23-24,49H2,1-5H3,(H,51,54);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42);9-11,13H,8H2,1-7H3,(H,17,21)(H,19,20)/t33-,34-,39-,40-;26-,30-;11-,13-/m000/s1
InChIKeyHGSIELKEJCDUSR-FCEZKIIOSA-N
XLogP19.08
TPSA305.20 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds28
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001707.99
LogP ≤ 519.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid?
The IUPAC name of (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid (CID 158474101) is (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid.
What is the SMILES notation for (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid?
The canonical SMILES for (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid is CC(C)[C@H](CC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(=O)O.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(CO)c(C(F)(F)F)c2)[C@@H]1c1ccc(NC2CCCC2)cc1.Cc1cccc(F)c1C(=O)N1CCC[C@H](C(=O)Nc2ccc(COC(=O)[C@@H](CC(=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 (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid?
The InChIKey is HGSIELKEJCDUSR-FCEZKIIOSA-N. The full InChI is InChI=1S/C44H54F4N4O5.C33H35F4N3O3.C16H29NO5/c1-25(2)34(23-37(53)39(49)26(3)4)43(56)57-24-29-17-20-32(22-35(29)44(46,47)48)51-41(54)33-13-9-21-52(42(55)38-27(5)10-8-14-36(38)45)40(33)28-15-18-31(19-16-28)50-30-11-6-7-12-30;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;1-9(2)11(14(19)20)8-12(18)13(10(3)4)17-15(21)22-16(5,6)7/h8,10,14-20,22,25-26,30,33-34,39-40,50H,6-7,9,11-13,21,23-24,49H2,1-5H3,(H,51,54);4,6,10-16,18,23,26,30,38,41H,2-3,5,7-9,17,19H2,1H3,(H,39,42);9-11,13H,8H2,1-7H3,(H,17,21)(H,19,20)/t33-,34-,39-,40-;26-,30-;11-,13-/m000/s1.
What are the key properties of (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid?
(2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid has a molecular weight of 1707.99 g/mol, XLogP of 19.08, 28 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-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 (2S,5S)-5-amino-6-methyl-4-oxo-2-propan-2-ylheptanoate;(2S,5S)-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2-propan-2-ylheptanoic acid is sourced from PubChem (CID 158474101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).