N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide

C31H31F6N5O5S — CID 59648138

About N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 59648138) has the molecular formula C31H31F6N5O5S and a molecular weight of 699.67 g/mol. Its IUPAC name is N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 59648138
• Molecular Formula: C31H31F6N5O5S
• Molecular Weight: 699.67 g/mol
• Exact Mass: 699.20
• IUPAC Name: N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1
• InChI: InChI=1S/C31H31F6N5O5S/c1-48(45,46)39-25-5-2-3-6-26(25)40-15-17-41(18-16-40)28(44)29(47-22-9-7-21(8-10-22)30(32,33)34)12-4-14-42(20-29)27(43)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19,39H,4,12,14-18,20H2,1H3
• InChIKey: ZBAWBQSMUSJAFW-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 112.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	699.67
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 59648138) is N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccccc1N1CCN(C(=O)C2(Oc3ccc(C(F)(F)F)cc3)CCCN(C(=O)c3cnccc3C(F)(F)F)C2)CC1.

What is the InChIKey of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?

The InChIKey is ZBAWBQSMUSJAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F6N5O5S/c1-48(45,46)39-25-5-2-3-6-26(25)40-15-17-41(18-16-40)28(44)29(47-22-9-7-21(8-10-22)30(32,33)34)12-4-14-42(20-29)27(43)23-19-38-13-11-24(23)31(35,36)37/h2-3,5-11,13,19,39H,4,12,14-18,20H2,1H3.

What are the key properties of N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide?

N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 699.67 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59648138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).