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

C36H47ClN6O2 — CID 68530482

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

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one (PubChem CID 68530482) has the molecular formula C36H47ClN6O2 and a molecular weight of 631.27 g/mol. Its IUPAC name is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one.

Molecular Properties

• Compound Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one
• PubChem CID: 68530482
• Molecular Formula: C36H47ClN6O2
• Molecular Weight: 631.27 g/mol
• Exact Mass: 630.34
• IUPAC Name: (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one
• SMILES: O=C(Cc1ccccc1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C36H47ClN6O2/c37-31-13-11-29(12-14-31)23-33(40-32-15-19-41(20-16-32)34(44)24-28-7-3-1-4-8-28)35(45)42-21-17-36(18-22-42,25-43-27-38-26-39-43)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,26-27,30,32-33,40H,2,5-6,9-10,15-25H2/t33-/m1/s1
• InChIKey: OJSINMFNURGTDN-MGBGTMOVSA-N
• XLogP: 5.56
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.27
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one?

The IUPAC name of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one (CID 68530482) is (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one.

What is the SMILES notation for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one?

The canonical SMILES for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one is O=C(Cc1ccccc1)N1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

What is the InChIKey of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one?

The InChIKey is OJSINMFNURGTDN-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H47ClN6O2/c37-31-13-11-29(12-14-31)23-33(40-32-15-19-41(20-16-32)34(44)24-28-7-3-1-4-8-28)35(45)42-21-17-36(18-22-42,25-43-27-38-26-39-43)30-9-5-2-6-10-30/h1,3-4,7-8,11-14,26-27,30,32-33,40H,2,5-6,9-10,15-25H2/t33-/m1/s1.

What are the key properties of (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one?

(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one has a molecular weight of 631.27 g/mol, XLogP of 5.56, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-2-[[1-(2-phenylacetyl)piperidin-4-yl]amino]propan-1-one is sourced from PubChem (CID 68530482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).