(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

C35H45ClN8O — CID 68529641

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)-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 (PubChem CID 68529641) has the molecular formula C35H45ClN8O and a molecular weight of 629.25 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.

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
• PubChem CID: 68529641
• Molecular Formula: C35H45ClN8O
• Molecular Weight: 629.25 g/mol
• Exact Mass: 628.34
• 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
• SMILES: O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCN(c2nc3ccccc3[nH]2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C35H45ClN8O/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/h4-5,8-13,24-25,27,29,32,39H,1-3,6-7,14-23H2,(H,40,41)/t32-/m1/s1
• InChIKey: RYVQQQYXQAIDIZ-JGCGQSQUSA-N
• XLogP: 5.87
• TPSA: 94.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.25
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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?

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 (CID 68529641) 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.

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?

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 is O=C([C@@H](Cc1ccc(Cl)cc1)NC1CCN(c2nc3ccccc3[nH]2)CC1)N1CCC(Cn2cncn2)(C2CCCCC2)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?

The InChIKey is RYVQQQYXQAIDIZ-JGCGQSQUSA-N. The full InChI is InChI=1S/C35H45ClN8O/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/h4-5,8-13,24-25,27,29,32,39H,1-3,6-7,14-23H2,(H,40,41)/t32-/m1/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)-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 has a molecular weight of 629.25 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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 is sourced from PubChem (CID 68529641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).