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

C30H43ClN6O2 — CID 68527521

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

4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide (PubChem CID 68527521) has the molecular formula C30H43ClN6O2 and a molecular weight of 555.17 g/mol. Its IUPAC name is 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide
• PubChem CID: 68527521
• Molecular Formula: C30H43ClN6O2
• Molecular Weight: 555.17 g/mol
• Exact Mass: 554.31
• IUPAC Name: 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide
• SMILES: NC(=O)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1
• InChI: InChI=1S/C30H43ClN6O2/c31-25-10-6-22(7-11-25)18-27(35-26-12-8-23(9-13-26)28(32)38)29(39)36-16-14-30(15-17-36,19-37-21-33-20-34-37)24-4-2-1-3-5-24/h6-7,10-11,20-21,23-24,26-27,35H,1-5,8-9,12-19H2,(H2,32,38)/t23?,26?,27-/m1/s1
• InChIKey: LUHKHQQYRUJWDI-NFSDUTMWSA-N
• XLogP: 4.37
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.17
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide (CID 68527521) is 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide.

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

The canonical SMILES for 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide is NC(=O)C1CCC(N[C@H](Cc2ccc(Cl)cc2)C(=O)N2CCC(Cn3cncn3)(C3CCCCC3)CC2)CC1.

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

The InChIKey is LUHKHQQYRUJWDI-NFSDUTMWSA-N. The full InChI is InChI=1S/C30H43ClN6O2/c31-25-10-6-22(7-11-25)18-27(35-26-12-8-23(9-13-26)28(32)38)29(39)36-16-14-30(15-17-36,19-37-21-33-20-34-37)24-4-2-1-3-5-24/h6-7,10-11,20-21,23-24,26-27,35H,1-5,8-9,12-19H2,(H2,32,38)/t23?,26?,27-/m1/s1.

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

4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide has a molecular weight of 555.17 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2R)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 68527521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).