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

C41H57ClN6O3 — CID 68531107

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

N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide (PubChem CID 68531107) has the molecular formula C41H57ClN6O3 and a molecular weight of 717.40 g/mol. Its IUPAC name is N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide.

Molecular Properties

• Compound Name: N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
• PubChem CID: 68531107
• Molecular Formula: C41H57ClN6O3
• Molecular Weight: 717.40 g/mol
• Exact Mass: 716.42
• IUPAC Name: N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide
• SMILES: CC(C)(CNC(=O)c1ccccc1O)CC1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C41H57ClN6O3/c1-40(2,26-44-38(50)35-10-6-7-11-37(35)49)25-31-14-18-34(19-15-31)46-36(24-30-12-16-33(42)17-13-30)39(51)47-22-20-41(21-23-47,27-48-29-43-28-45-48)32-8-4-3-5-9-32/h6-7,10-13,16-17,28-29,31-32,34,36,46,49H,3-5,8-9,14-15,18-27H2,1-2H3,(H,44,50)/t31?,34?,36-/m1/s1
• InChIKey: VXHAQDKTYUGHOM-JRVNFRRHSA-N
• XLogP: 7.43
• TPSA: 112.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.40
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide (CID 68531107) is N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide.

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

The canonical SMILES for N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide is CC(C)(CNC(=O)c1ccccc1O)CC1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

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

The InChIKey is VXHAQDKTYUGHOM-JRVNFRRHSA-N. The full InChI is InChI=1S/C41H57ClN6O3/c1-40(2,26-44-38(50)35-10-6-7-11-37(35)49)25-31-14-18-34(19-15-31)46-36(24-30-12-16-33(42)17-13-30)39(51)47-22-20-41(21-23-47,27-48-29-43-28-45-48)32-8-4-3-5-9-32/h6-7,10-13,16-17,28-29,31-32,34,36,46,49H,3-5,8-9,14-15,18-27H2,1-2H3,(H,44,50)/t31?,34?,36-/m1/s1.

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

N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide has a molecular weight of 717.40 g/mol, XLogP of 7.43, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexyl]-2,2-dimethylpropyl]-2-hydroxybenzamide is sourced from PubChem (CID 68531107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).