N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide

C25H26F3N7O2S — CID 15657999

About N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide

N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 15657999) has the molecular formula C25H26F3N7O2S and a molecular weight of 545.59 g/mol. Its IUPAC name is N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 15657999
• Molecular Formula: C25H26F3N7O2S
• Molecular Weight: 545.59 g/mol
• Exact Mass: 545.18
• IUPAC Name: N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1CNS(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C25H26F3N7O2S/c1-2-3-15-35(24-20(7-6-14-29-24)16-30-38(36,37)25(26,27)28)17-18-10-12-19(13-11-18)21-8-4-5-9-22(21)23-31-33-34-32-23/h4-14,30H,2-3,15-17H2,1H3,(H,31,32,33,34)
• InChIKey: PDKSOFCDQXAQSC-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.59
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide (CID 15657999) is N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide is CCCCN(Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1)c1ncccc1CNS(=O)(=O)C(F)(F)F.

What is the InChIKey of N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is PDKSOFCDQXAQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O2S/c1-2-3-15-35(24-20(7-6-14-29-24)16-30-38(36,37)25(26,27)28)17-18-10-12-19(13-11-18)21-8-4-5-9-22(21)23-31-33-34-32-23/h4-14,30H,2-3,15-17H2,1H3,(H,31,32,33,34).

What are the key properties of N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide?

N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 545.59 g/mol, XLogP of 4.67, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-3-pyridinyl]methyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 15657999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).