(2R)-2-[[1-(1-benzofuran-2-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one

C37H45ClN6O3 — CID 68531186

About (2R)-2-[[1-(1-benzofuran-2-carbonyl)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-(1-benzofuran-2-carbonyl)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 68531186) has the molecular formula C37H45ClN6O3 and a molecular weight of 657.26 g/mol. Its IUPAC name is (2R)-2-[[1-(1-benzofuran-2-carbonyl)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-(1-benzofuran-2-carbonyl)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: 68531186
• Molecular Formula: C37H45ClN6O3
• Molecular Weight: 657.26 g/mol
• Exact Mass: 656.32
• IUPAC Name: (2R)-2-[[1-(1-benzofuran-2-carbonyl)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(c1cc2ccccc2o1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C37H45ClN6O3/c38-30-12-10-27(11-13-30)22-32(41-31-14-18-42(19-15-31)36(46)34-23-28-6-4-5-9-33(28)47-34)35(45)43-20-16-37(17-21-43,24-44-26-39-25-40-44)29-7-2-1-3-8-29/h4-6,9-13,23,25-26,29,31-32,41H,1-3,7-8,14-22,24H2/t32-/m1/s1
• InChIKey: UJPJNBDWWOWYDC-JGCGQSQUSA-N
• XLogP: 6.37
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.26
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(1-benzofuran-2-carbonyl)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-(1-benzofuran-2-carbonyl)piperidin-4-yl]amino]-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]propan-1-one (CID 68531186) is (2R)-2-[[1-(1-benzofuran-2-carbonyl)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-(1-benzofuran-2-carbonyl)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-(1-benzofuran-2-carbonyl)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(c1cc2ccccc2o1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

What is the InChIKey of (2R)-2-[[1-(1-benzofuran-2-carbonyl)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 UJPJNBDWWOWYDC-JGCGQSQUSA-N. The full InChI is InChI=1S/C37H45ClN6O3/c38-30-12-10-27(11-13-30)22-32(41-31-14-18-42(19-15-31)36(46)34-23-28-6-4-5-9-33(28)47-34)35(45)43-20-16-37(17-21-43,24-44-26-39-25-40-44)29-7-2-1-3-8-29/h4-6,9-13,23,25-26,29,31-32,41H,1-3,7-8,14-22,24H2/t32-/m1/s1.

What are the key properties of (2R)-2-[[1-(1-benzofuran-2-carbonyl)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-(1-benzofuran-2-carbonyl)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 657.26 g/mol, XLogP of 6.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[1-(1-benzofuran-2-carbonyl)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 68531186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).