1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile

C29H30F9N7 — CID 24756788

About 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile

1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile (PubChem CID 24756788) has the molecular formula C29H30F9N7 and a molecular weight of 647.59 g/mol. Its IUPAC name is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile.

Molecular Properties

• Compound Name: 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile
• PubChem CID: 24756788
• Molecular Formula: C29H30F9N7
• Molecular Weight: 647.59 g/mol
• Exact Mass: 647.24
• IUPAC Name: 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile
• SMILES: CC(C)C(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C#N)CC1
• InChI: InChI=1S/C29H30F9N7/c1-17(2)25(44-8-6-18(14-39)7-9-44)24-5-4-21(27(30,31)32)12-20(24)16-45(26-40-42-43(3)41-26)15-19-10-22(28(33,34)35)13-23(11-19)29(36,37)38/h4-5,10-13,17-18,25H,6-9,15-16H2,1-3H3
• InChIKey: RULPTIUGFYDQSI-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 73.87 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.59
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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]-2-methylpropyl]piperidine-4-carbonitrile?

The IUPAC name of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile (CID 24756788) is 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile.

What is the SMILES notation for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile?

The canonical SMILES for 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile is CC(C)C(c1ccc(C(F)(F)F)cc1CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nnn(C)n1)N1CCC(C#N)CC1.

What is the InChIKey of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile?

The InChIKey is RULPTIUGFYDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F9N7/c1-17(2)25(44-8-6-18(14-39)7-9-44)24-5-4-21(27(30,31)32)12-20(24)16-45(26-40-42-43(3)41-26)15-19-10-22(28(33,34)35)13-23(11-19)29(36,37)38/h4-5,10-13,17-18,25H,6-9,15-16H2,1-3H3.

What are the key properties of 1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile?

1-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(2-methyltetrazol-5-yl)amino]methyl]-4-(trifluoromethyl)phenyl]-2-methylpropyl]piperidine-4-carbonitrile has a molecular weight of 647.59 g/mol, XLogP of 7.41, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]-2-methylpropyl]piperidine-4-carbonitrile is sourced from PubChem (CID 24756788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).