3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

C35H36F3N7O4S — CID 122687799

About 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide

3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 122687799) has the molecular formula C35H36F3N7O4S and a molecular weight of 707.78 g/mol. Its IUPAC name is 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 122687799
• Molecular Formula: C35H36F3N7O4S
• Molecular Weight: 707.78 g/mol
• Exact Mass: 707.25
• IUPAC Name: 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide
• SMILES: COc1ccc(CNS(=O)(=O)c2c(C(F)(F)F)ccc(-c3ccc(C4(N)CCNCC4)cc3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C35H36F3N7O4S/c1-48-27-11-3-23(4-12-27)21-41-50(46,47)32-30(35(36,37)38)16-15-29(25-7-9-26(10-8-25)34(39)17-19-40-20-18-34)31(32)33-42-43-44-45(33)22-24-5-13-28(49-2)14-6-24/h3-16,40-41H,17-22,39H2,1-2H3
• InChIKey: VPCLRFDWWIQVBK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 146.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.78
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide (CID 122687799) is 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is COc1ccc(CNS(=O)(=O)c2c(C(F)(F)F)ccc(-c3ccc(C4(N)CCNCC4)cc3)c2-c2nnnn2Cc2ccc(OC)cc2)cc1.

What is the InChIKey of 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

The InChIKey is VPCLRFDWWIQVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N7O4S/c1-48-27-11-3-23(4-12-27)21-41-50(46,47)32-30(35(36,37)38)16-15-29(25-7-9-26(10-8-25)34(39)17-19-40-20-18-34)31(32)33-42-43-44-45(33)22-24-5-13-28(49-2)14-6-24/h3-16,40-41H,17-22,39H2,1-2H3.

What are the key properties of 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide?

3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 707.78 g/mol, XLogP of 5.11, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-aminopiperidin-4-yl)phenyl]-N-[(4-methoxyphenyl)methyl]-2-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 122687799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).