N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide

C25H36FN5O3S — CID 10029183

About N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide

N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide (PubChem CID 10029183) has the molecular formula C25H36FN5O3S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide
• PubChem CID: 10029183
• Molecular Formula: C25H36FN5O3S
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.25
• IUPAC Name: N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide
• SMILES: CCS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C25H36FN5O3S/c1-2-35(33,34)29-23(16-20-8-10-22(26)11-9-20)24(32)30-14-12-25(13-15-30,17-31-19-27-18-28-31)21-6-4-3-5-7-21/h8-11,18-19,21,23,29H,2-7,12-17H2,1H3/t23-/m0/s1
• InChIKey: XGPRELGOUIPRRH-QHCPKHFHSA-N
• XLogP: 3.16
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide (CID 10029183) is N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide.

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

The canonical SMILES for N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide is CCS(=O)(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1.

What is the InChIKey of N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide?

The InChIKey is XGPRELGOUIPRRH-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H36FN5O3S/c1-2-35(33,34)29-23(16-20-8-10-22(26)11-9-20)24(32)30-14-12-25(13-15-30,17-31-19-27-18-28-31)21-6-4-3-5-7-21/h8-11,18-19,21,23,29H,2-7,12-17H2,1H3/t23-/m0/s1.

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

N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide has a molecular weight of 505.66 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]ethanesulfonamide is sourced from PubChem (CID 10029183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).