(1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine

C31H33F3N2 — CID 54403483

IUPAC(1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
SMILESFC(F)(F)c1ccc(CNC2C(C(c3ccccc3)c3ccccc3)N[C@@H]3C[C@H]4CCCC3C24)cc1
InChIInChI=1S/C31H33F3N2/c32-31(33,34)24-16-14-20(15-17-24)19-35-29-28-23-12-7-13-25(28)26(18-23)36-30(29)27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,14-17,23,25-30,35-36H,7,12-13,18-19H2/t23-,25?,26-,28?,29?,30?/m1/s1
InChIKeyVPBKEOWILYSRFT-HLMYHMMOSA-N
MW490.61 g/mol
LogP6.77
Rot. Bonds6

About (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine

(1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine (PubChem CID 54403483) has the molecular formula C31H33F3N2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine.

Molecular Properties

Compound Name(1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
PubChem CID54403483
Molecular FormulaC31H33F3N2
Molecular Weight490.61 g/mol
Exact Mass490.26
IUPAC Name(1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
SMILESFC(F)(F)c1ccc(CNC2C(C(c3ccccc3)c3ccccc3)N[C@@H]3C[C@H]4CCCC3C24)cc1
InChIInChI=1S/C31H33F3N2/c32-31(33,34)24-16-14-20(15-17-24)19-35-29-28-23-12-7-13-25(28)26(18-23)36-30(29)27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,14-17,23,25-30,35-36H,7,12-13,18-19H2/t23-,25?,26-,28?,29?,30?/m1/s1
InChIKeyVPBKEOWILYSRFT-HLMYHMMOSA-N
XLogP6.77
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.61
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The IUPAC name of (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine (CID 54403483) is (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine.
What is the SMILES notation for (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The canonical SMILES for (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine is FC(F)(F)c1ccc(CNC2C(C(c3ccccc3)c3ccccc3)N[C@@H]3C[C@H]4CCCC3C24)cc1.
What is the InChIKey of (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The InChIKey is VPBKEOWILYSRFT-HLMYHMMOSA-N. The full InChI is InChI=1S/C31H33F3N2/c32-31(33,34)24-16-14-20(15-17-24)19-35-29-28-23-12-7-13-25(28)26(18-23)36-30(29)27(21-8-3-1-4-9-21)22-10-5-2-6-11-22/h1-6,8-11,14-17,23,25-30,35-36H,7,12-13,18-19H2/t23-,25?,26-,28?,29?,30?/m1/s1.
What are the key properties of (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
(1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine has a molecular weight of 490.61 g/mol, XLogP of 6.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-5-benzhydryl-N-[[4-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine is sourced from PubChem (CID 54403483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).