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

C24H31ClF3N5O3S — CID 10325526

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

N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 10325526) has the molecular formula C24H31ClF3N5O3S and a molecular weight of 562.06 g/mol. Its IUPAC name is N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 10325526
• Molecular Formula: C24H31ClF3N5O3S
• Molecular Weight: 562.06 g/mol
• Exact Mass: 561.18
• IUPAC Name: N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide
• SMILES: O=C([C@H](Cc1ccc(Cl)cc1)NS(=O)(=O)C(F)(F)F)N1CCC(Cn2cncn2)(C2CCCCC2)CC1
• InChI: InChI=1S/C24H31ClF3N5O3S/c25-20-8-6-18(7-9-20)14-21(31-37(35,36)24(26,27)28)22(34)32-12-10-23(11-13-32,15-33-17-29-16-30-33)19-4-2-1-3-5-19/h6-9,16-17,19,21,31H,1-5,10-15H2/t21-/m0/s1
• InChIKey: CKMDDZUWTBZGNE-NRFANRHFSA-N
• XLogP: 4.17
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.06
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide (CID 10325526) is N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide.

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

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

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

The InChIKey is CKMDDZUWTBZGNE-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31ClF3N5O3S/c25-20-8-6-18(7-9-20)14-21(31-37(35,36)24(26,27)28)22(34)32-12-10-23(11-13-32,15-33-17-29-16-30-33)19-4-2-1-3-5-19/h6-9,16-17,19,21,31H,1-5,10-15H2/t21-/m0/s1.

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

N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 562.06 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-(4-chlorophenyl)-1-[4-cyclohexyl-4-(1,2,4-triazol-1-ylmethyl)piperidin-1-yl]-1-oxopropan-2-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 10325526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).