N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

C91H105F18N9O11 — CID 158734286

About N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid

N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (PubChem CID 158734286) has the molecular formula C91H105F18N9O11 and a molecular weight of 1842.86 g/mol. Its IUPAC name is N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• PubChem CID: 158734286
• Molecular Formula: C91H105F18N9O11
• Molecular Weight: 1842.86 g/mol
• Exact Mass: 1841.76
• IUPAC Name: N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1[C@@H](C(=O)NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1.NC1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.O=C(NCC1CCC(NC(=O)[C@H]2CC[C@@H](c3ccccc3)N2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H37F6N3O4.C27H29F6N3O2.C16H18F6N2O.C16H21NO4/c1-30(2,3)45-29(44)41-25(20-7-5-4-6-8-20)13-14-26(41)28(43)40-24-11-9-19(10-12-24)18-39-27(42)21-15-22(31(33,34)35)17-23(16-21)32(36,37)38;28-26(29,30)19-12-18(13-20(14-19)27(31,32)33)24(37)34-15-16-6-8-21(9-7-16)35-25(38)23-11-10-22(36-23)17-4-2-1-3-5-17;17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)14(25)24-8-9-1-3-13(23)4-2-9;1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,15-17,19,24-26H,9-14,18H2,1-3H3,(H,39,42)(H,40,43);1-5,12-14,16,21-23,36H,6-11,15H2,(H,34,37)(H,35,38);5-7,9,13H,1-4,8,23H2,(H,24,25);4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t19?,24?,25-,26+;16?,21?,22-,23+;;12-,13+/m00.0/s1
• InChIKey: ILMBLCAWHMTJOI-PGTCSBOFSA-N
• XLogP: 20.08
• TPSA: 279.93 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1842.86
LogP ≤ 5	20.08
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The IUPAC name of N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid (CID 158734286) is N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid.

What is the SMILES notation for N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The canonical SMILES for N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@@H](C(=O)NC2CCC(CNC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2)CC[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1[C@@H](C(=O)O)CC[C@H]1c1ccccc1.NC1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.O=C(NCC1CCC(NC(=O)[C@H]2CC[C@@H](c3ccccc3)N2)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

The InChIKey is ILMBLCAWHMTJOI-PGTCSBOFSA-N. The full InChI is InChI=1S/C32H37F6N3O4.C27H29F6N3O2.C16H18F6N2O.C16H21NO4/c1-30(2,3)45-29(44)41-25(20-7-5-4-6-8-20)13-14-26(41)28(43)40-24-11-9-19(10-12-24)18-39-27(42)21-15-22(31(33,34)35)17-23(16-21)32(36,37)38;28-26(29,30)19-12-18(13-20(14-19)27(31,32)33)24(37)34-15-16-6-8-21(9-7-16)35-25(38)23-11-10-22(36-23)17-4-2-1-3-5-17;17-15(18,19)11-5-10(6-12(7-11)16(20,21)22)14(25)24-8-9-1-3-13(23)4-2-9;1-16(2,3)21-15(20)17-12(9-10-13(17)14(18)19)11-7-5-4-6-8-11/h4-8,15-17,19,24-26H,9-14,18H2,1-3H3,(H,39,42)(H,40,43);1-5,12-14,16,21-23,36H,6-11,15H2,(H,34,37)(H,35,38);5-7,9,13H,1-4,8,23H2,(H,24,25);4-8,12-13H,9-10H2,1-3H3,(H,18,19)/t19?,24?,25-,26+;16?,21?,22-,23+;;12-,13+/m00.0/s1.

What are the key properties of N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid?

N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid has a molecular weight of 1842.86 g/mol, XLogP of 20.08, 17 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-aminocyclohexyl)methyl]-3,5-bis(trifluoromethyl)benzamide;(2R,5S)-N-[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]-5-phenylpyrrolidine-2-carboxamide;tert-butyl (2R,5S)-2-[[4-[[[3,5-bis(trifluoromethyl)benzoyl]amino]methyl]cyclohexyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158734286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).