N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide

C35H46FN5O3 — CID 21023768

About N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide

N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide (PubChem CID 21023768) has the molecular formula C35H46FN5O3 and a molecular weight of 603.78 g/mol. Its IUPAC name is N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide
• PubChem CID: 21023768
• Molecular Formula: C35H46FN5O3
• Molecular Weight: 603.78 g/mol
• Exact Mass: 603.36
• IUPAC Name: N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide
• SMILES: CC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(O)cc1
• InChI: InChI=1S/C35H46FN5O3/c1-26(42)39-32(22-28-9-15-33(43)16-10-28)14-11-29(21-27-7-12-31(36)13-8-27)34(44)40-19-17-35(18-20-40,23-41-25-37-24-38-41)30-5-3-2-4-6-30/h7-10,12-13,15-16,24-25,29-30,32,43H,2-6,11,14,17-23H2,1H3,(H,39,42)
• InChIKey: XJLFSFMCBRALPJ-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 100.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.78
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide?

The IUPAC name of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide (CID 21023768) is N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide.

What is the SMILES notation for N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide?

The canonical SMILES for N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide is CC(=O)NC(CCC(Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)Cc1ccc(O)cc1.

What is the InChIKey of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide?

The InChIKey is XJLFSFMCBRALPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN5O3/c1-26(42)39-32(22-28-9-15-33(43)16-10-28)14-11-29(21-27-7-12-31(36)13-8-27)34(44)40-19-17-35(18-20-40,23-41-25-37-24-38-41)30-5-3-2-4-6-30/h7-10,12-13,15-16,24-25,29-30,32,43H,2-6,11,14,17-23H2,1H3,(H,39,42).

What are the key properties of N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide?

N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide has a molecular weight of 603.78 g/mol, XLogP of 5.70, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-5-[(4-fluorophenyl)methyl]-1-(4-hydroxyphenyl)-6-oxohexan-2-yl]acetamide is sourced from PubChem (CID 21023768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).