N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

C23H30F6N4O2S — CID 11444083

About N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide

N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 11444083) has the molecular formula C23H30F6N4O2S and a molecular weight of 540.57 g/mol. Its IUPAC name is N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
• PubChem CID: 11444083
• Molecular Formula: C23H30F6N4O2S
• Molecular Weight: 540.57 g/mol
• Exact Mass: 540.20
• IUPAC Name: N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide
• SMILES: CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1CN1CCC(C(F)(F)F)CC1
• InChI: InChI=1S/C23H30F6N4O2S/c1-4-33-19(14-32-10-8-17(9-11-32)23(27,28)29)13-20(30-33)16-6-5-7-18(12-16)21(2,3)31-36(34,35)15-22(24,25)26/h5-7,12-13,17,31H,4,8-11,14-15H2,1-3H3
• InChIKey: TYZYQSRTLZKNOP-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.57
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?

The IUPAC name of N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide (CID 11444083) is N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide.

What is the SMILES notation for N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?

The canonical SMILES for N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is CCn1nc(-c2cccc(C(C)(C)NS(=O)(=O)CC(F)(F)F)c2)cc1CN1CCC(C(F)(F)F)CC1.

What is the InChIKey of N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?

The InChIKey is TYZYQSRTLZKNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F6N4O2S/c1-4-33-19(14-32-10-8-17(9-11-32)23(27,28)29)13-20(30-33)16-6-5-7-18(12-16)21(2,3)31-36(34,35)15-22(24,25)26/h5-7,12-13,17,31H,4,8-11,14-15H2,1-3H3.

What are the key properties of N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide?

N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 540.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[1-ethyl-5-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrazol-3-yl]phenyl]propan-2-yl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 11444083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).