(2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one

C68H91Cl2F2N15O3 — CID 87502079

About (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one

(2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one (PubChem CID 87502079) has the molecular formula C68H91Cl2F2N15O3 and a molecular weight of 1275.48 g/mol. Its IUPAC name is (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one.

Molecular Properties

• Compound Name: (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one
• PubChem CID: 87502079
• Molecular Formula: C68H91Cl2F2N15O3
• Molecular Weight: 1275.48 g/mol
• Exact Mass: 1273.68
• IUPAC Name: (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one
• SMILES: O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCN(c2nc3ccccc3[nH]2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.O=C([C@@H]1CC(F)(F)CN1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C35H45ClN8O.C33H46ClF2N7O2/c36-28-12-10-26(11-13-28)22-32(39-29-14-18-43(19-15-29)34-40-30-8-4-5-9-31(30)41-34)33(45)42-20-16-35(17-21-42,23-44-25-37-24-38-44)27-6-2-1-3-7-27;34-26-8-6-24(7-9-26)18-28(40-27-10-14-41(15-11-27)31(45)29-19-33(35,36)20-38-29)30(44)42-16-12-32(13-17-42,21-43-23-37-22-39-43)25-4-2-1-3-5-25/h4-5,8-13,24-25,27,29,32,39H,1-3,6-7,14-23H2,(H,40,41);6-9,22-23,25,27-29,38,40H,1-5,10-21H2/t32-;28-,29+/m11/s1
• InChIKey: RVNJXTJYCYSTNS-BUKOUXNXSA-N
• XLogP: 10.18
• TPSA: 190.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1275.48
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one?

The IUPAC name of (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one (CID 87502079) is (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one.

What is the SMILES notation for (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one?

The canonical SMILES for (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one is O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCN(c2nc3ccccc3[nH]2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.O=C([C@@H]1CC(F)(F)CN1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

What is the InChIKey of (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one?

The InChIKey is RVNJXTJYCYSTNS-BUKOUXNXSA-N. The full InChI is InChI=1S/C35H45ClN8O.C33H46ClF2N7O2/c36-28-12-10-26(11-13-28)22-32(39-29-14-18-43(19-15-29)34-40-30-8-4-5-9-31(30)41-34)33(45)42-20-16-35(17-21-42,23-44-25-37-24-38-44)27-6-2-1-3-7-27;34-26-8-6-24(7-9-26)18-28(40-27-10-14-41(15-11-27)31(45)29-19-33(35,36)20-38-29)30(44)42-16-12-32(13-17-42,21-43-23-37-22-39-43)25-4-2-1-3-5-25/h4-5,8-13,24-25,27,29,32,39H,1-3,6-7,14-23H2,(H,40,41);6-9,22-23,25,27-29,38,40H,1-5,10-21H2/t32-;28-,29+/m11/s1.

What are the key properties of (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one?

(2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one has a molecular weight of 1275.48 g/mol, XLogP of 10.18, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-(1H-benzimidazol-2-yl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one;(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-[(2S)-4,4-difluoropyrrolidine-2-carbonyl]piperidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 87502079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).