N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide

C28H41ClN6O2 — CID 23588995

About N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide

N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide (PubChem CID 23588995) has the molecular formula C28H41ClN6O2 and a molecular weight of 529.13 g/mol. Its IUPAC name is N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide.

Molecular Properties

• Compound Name: N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide
• PubChem CID: 23588995
• Molecular Formula: C28H41ClN6O2
• Molecular Weight: 529.13 g/mol
• Exact Mass: 528.30
• IUPAC Name: N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide
• SMILES: CCNCCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C28H41ClN6O2/c1-2-30-15-12-26(36)33-25(18-22-8-10-24(29)11-9-22)27(37)34-16-13-28(14-17-34,19-35-21-31-20-32-35)23-6-4-3-5-7-23/h8-11,20-21,23,25,30H,2-7,12-19H2,1H3,(H,33,36)
• InChIKey: XYEKXSDGJWWJAG-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 92.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.13
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide (CID 23588995) is N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide.

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

The canonical SMILES for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide is CCNCCC(=O)NC(Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

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

The InChIKey is XYEKXSDGJWWJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41ClN6O2/c1-2-30-15-12-26(36)33-25(18-22-8-10-24(29)11-9-22)27(37)34-16-13-28(14-17-34,19-35-21-31-20-32-35)23-6-4-3-5-7-23/h8-11,20-21,23,25,30H,2-7,12-19H2,1H3,(H,33,36).

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

N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide has a molecular weight of 529.13 g/mol, XLogP of 3.85, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-3-(ethylamino)propanamide is sourced from PubChem (CID 23588995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).