4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine

C34H39F3N2O — CID 54007260

IUPAC4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine
SMILESCC(C)(C)c1ccc(OC(F)(F)F)c(NC2C(C(c3ccccc3)c3ccccc3)NC3CCCC4C(C3)C42)c1
InChIInChI=1S/C34H39F3N2O/c1-33(2,3)23-17-18-28(40-34(35,36)37)27(19-23)39-32-30-25-16-10-15-24(20-26(25)30)38-31(32)29(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-19,24-26,29-32,38-39H,10,15-16,20H2,1-3H3
InChIKeyKPTPVBLCSIPJEM-UHFFFAOYSA-N
MW548.69 g/mol
LogP8.27
Rot. Bonds6

About 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine

4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine (PubChem CID 54007260) has the molecular formula C34H39F3N2O and a molecular weight of 548.69 g/mol. Its IUPAC name is 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine.

Molecular Properties

Compound Name4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine
PubChem CID54007260
Molecular FormulaC34H39F3N2O
Molecular Weight548.69 g/mol
Exact Mass548.30
IUPAC Name4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine
SMILESCC(C)(C)c1ccc(OC(F)(F)F)c(NC2C(C(c3ccccc3)c3ccccc3)NC3CCCC4C(C3)C42)c1
InChIInChI=1S/C34H39F3N2O/c1-33(2,3)23-17-18-28(40-34(35,36)37)27(19-23)39-32-30-25-16-10-15-24(20-26(25)30)38-31(32)29(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-19,24-26,29-32,38-39H,10,15-16,20H2,1-3H3
InChIKeyKPTPVBLCSIPJEM-UHFFFAOYSA-N
XLogP8.27
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 58.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine?
The IUPAC name of 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine (CID 54007260) is 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine.
What is the SMILES notation for 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine?
The canonical SMILES for 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine is CC(C)(C)c1ccc(OC(F)(F)F)c(NC2C(C(c3ccccc3)c3ccccc3)NC3CCCC4C(C3)C42)c1.
What is the InChIKey of 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine?
The InChIKey is KPTPVBLCSIPJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N2O/c1-33(2,3)23-17-18-28(40-34(35,36)37)27(19-23)39-32-30-25-16-10-15-24(20-26(25)30)38-31(32)29(21-11-6-4-7-12-21)22-13-8-5-9-14-22/h4-9,11-14,17-19,24-26,29-32,38-39H,10,15-16,20H2,1-3H3.
What are the key properties of 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine?
4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine has a molecular weight of 548.69 g/mol, XLogP of 8.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzhydryl-N-[5-tert-butyl-2-(trifluoromethoxy)phenyl]-5-azatricyclo[4.4.1.02,10]undecan-3-amine is sourced from PubChem (CID 54007260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).