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

C31H35F10N7O2 — CID 58966474

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

[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-4-yl]methyl N-ethylcarbamate (PubChem CID 58966474) has the molecular formula C31H35F10N7O2 and a molecular weight of 727.65 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-4-yl]methyl N-ethylcarbamate.

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-4-yl]methyl N-ethylcarbamate
• PubChem CID: 58966474
• Molecular Formula: C31H35F10N7O2
• Molecular Weight: 727.65 g/mol
• Exact Mass: 727.27
• IUPAC Name: [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-4-yl]methyl N-ethylcarbamate
• SMILES: CCNC(=O)OCC1(F)CCN(C(CC)c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)CC1
• InChI: InChI=1S/C31H35F10N7O2/c1-4-25(47-10-8-28(32,9-11-47)18-50-27(49)42-5-2)24-7-6-21(29(33,34)35)14-20(24)17-48(26-43-45-46(3)44-26)16-19-12-22(30(36,37)38)15-23(13-19)31(39,40)41/h6-7,12-15,25H,4-5,8-11,16-18H2,1-3H3,(H,42,49)
• InChIKey: LIIGJCWAMBPNNB-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 88.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.65
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-4-yl]methyl N-ethylcarbamate?

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-4-yl]methyl N-ethylcarbamate (CID 58966474) is [1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-4-yl]methyl N-ethylcarbamate.

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-4-yl]methyl N-ethylcarbamate?

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-4-yl]methyl N-ethylcarbamate is CCNC(=O)OCC1(F)CCN(C(CC)c2ccc(C(F)(F)F)cc2CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2nnn(C)n2)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-4-yl]methyl N-ethylcarbamate?

The InChIKey is LIIGJCWAMBPNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35F10N7O2/c1-4-25(47-10-8-28(32,9-11-47)18-50-27(49)42-5-2)24-7-6-21(29(33,34)35)14-20(24)17-48(26-43-45-46(3)44-26)16-19-12-22(30(36,37)38)15-23(13-19)31(39,40)41/h6-7,12-15,25H,4-5,8-11,16-18H2,1-3H3,(H,42,49).

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-4-yl]methyl N-ethylcarbamate?

[1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]propyl]-4-fluoropiperidin-4-yl]methyl N-ethylcarbamate has a molecular weight of 727.65 g/mol, XLogP of 7.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 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-4-yl]methyl N-ethylcarbamate is sourced from PubChem (CID 58966474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).