[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol

C28H31F10N6O+ — CID 162554113

About [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol

[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol (PubChem CID 162554113) has the molecular formula C28H31F10N6O+ and a molecular weight of 657.58 g/mol. Its IUPAC name is [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol.

Molecular Properties

• Compound Name: [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol
• PubChem CID: 162554113
• Molecular Formula: C28H31F10N6O+
• Molecular Weight: 657.58 g/mol
• Exact Mass: 657.24
• IUPAC Name: [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol
• SMILES: CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)[NH+]1CCC(F)(CO)CC1
• InChI: InChI=1S/C28H30F10N6O/c1-3-23(43-8-6-25(29,16-45)7-9-43)22-5-4-19(26(30,31)32)12-18(22)15-44(24-39-41-42(2)40-24)14-17-10-20(27(33,34)35)13-21(11-17)28(36,37)38/h4-5,10-13,23,45H,3,6-9,14-16H2,1-2H3/p+1
• InChIKey: NYTMTUPXCWNJKS-UHFFFAOYSA-O
• XLogP: 5.30
• TPSA: 71.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol?

The IUPAC name of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol (CID 162554113) is [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol.

What is the SMILES notation for [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol?

The canonical SMILES for [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol is CCC(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)[NH+]1CCC(F)(CO)CC1.

What is the InChIKey of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol?

The InChIKey is NYTMTUPXCWNJKS-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H30F10N6O/c1-3-23(43-8-6-25(29,16-45)7-9-43)22-5-4-19(26(30,31)32)12-18(22)15-44(24-39-41-42(2)40-24)14-17-10-20(27(33,34)35)13-21(11-17)28(36,37)38/h4-5,10-13,23,45H,3,6-9,14-16H2,1-2H3/p+1.

What are the key properties of [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol?

[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol has a molecular weight of 657.58 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-1-ium-4-yl]methanol is sourced from PubChem (CID 162554113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).