2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide

C31H46ClN7O2 — CID 68534058

About 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide

2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide (PubChem CID 68534058) has the molecular formula C31H46ClN7O2 and a molecular weight of 584.21 g/mol. Its IUPAC name is 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide
• PubChem CID: 68534058
• Molecular Formula: C31H46ClN7O2
• Molecular Weight: 584.21 g/mol
• Exact Mass: 583.34
• IUPAC Name: 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide
• SMILES: NC(=O)CNC1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C31H46ClN7O2/c32-25-8-6-23(7-9-25)18-28(37-27-12-10-26(11-13-27)35-19-29(33)40)30(41)38-16-14-31(15-17-38,20-39-22-34-21-36-39)24-4-2-1-3-5-24/h6-9,21-22,24,26-28,35,37H,1-5,10-20H2,(H2,33,40)/t26?,27?,28-/m1/s1
• InChIKey: DNCGGTCGVBFPPM-KGRUDDIFSA-N
• XLogP: 3.71
• TPSA: 118.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.21
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide (CID 68534058) is 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide.

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

The canonical SMILES for 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide is NC(=O)CNC1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

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

The InChIKey is DNCGGTCGVBFPPM-KGRUDDIFSA-N. The full InChI is InChI=1S/C31H46ClN7O2/c32-25-8-6-23(7-9-25)18-28(37-27-12-10-26(11-13-27)35-19-29(33)40)30(41)38-16-14-31(15-17-38,20-39-22-34-21-36-39)24-4-2-1-3-5-24/h6-9,21-22,24,26-28,35,37H,1-5,10-20H2,(H2,33,40)/t26?,27?,28-/m1/s1.

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

2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide has a molecular weight of 584.21 g/mol, XLogP of 3.71, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]amino]acetamide is sourced from PubChem (CID 68534058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).