(1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine

C31H33F3N2 — CID 67908946

IUPAC(1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
SMILESFC(F)(F)c1ccccc1CNC1C(C(c2ccccc2)c2ccccc2)N[C@H]2C[C@H]3CCC[C@H]2C13
InChIInChI=1S/C31H33F3N2/c32-31(33,34)25-17-8-7-14-23(25)19-35-29-28-22-15-9-16-24(28)26(18-22)36-30(29)27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-14,17,22,24,26-30,35-36H,9,15-16,18-19H2/t22-,24-,26+,28?,29?,30?/m1/s1
InChIKeyNVDIZZLRJAWPAN-GGYGUIHESA-N
MW490.61 g/mol
LogP6.77
Rot. Bonds6

About (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine

(1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine (PubChem CID 67908946) has the molecular formula C31H33F3N2 and a molecular weight of 490.61 g/mol. Its IUPAC name is (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine.

Molecular Properties

Compound Name(1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
PubChem CID67908946
Molecular FormulaC31H33F3N2
Molecular Weight490.61 g/mol
Exact Mass490.26
IUPAC Name(1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine
SMILESFC(F)(F)c1ccccc1CNC1C(C(c2ccccc2)c2ccccc2)N[C@H]2C[C@H]3CCC[C@H]2C13
InChIInChI=1S/C31H33F3N2/c32-31(33,34)25-17-8-7-14-23(25)19-35-29-28-22-15-9-16-24(28)26(18-22)36-30(29)27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-14,17,22,24,26-30,35-36H,9,15-16,18-19H2/t22-,24-,26+,28?,29?,30?/m1/s1
InChIKeyNVDIZZLRJAWPAN-GGYGUIHESA-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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The IUPAC name of (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine (CID 67908946) is (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine.
What is the SMILES notation for (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The canonical SMILES for (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine is FC(F)(F)c1ccccc1CNC1C(C(c2ccccc2)c2ccccc2)N[C@H]2C[C@H]3CCC[C@H]2C13.
What is the InChIKey of (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
The InChIKey is NVDIZZLRJAWPAN-GGYGUIHESA-N. The full InChI is InChI=1S/C31H33F3N2/c32-31(33,34)25-17-8-7-14-23(25)19-35-29-28-22-15-9-16-24(28)26(18-22)36-30(29)27(20-10-3-1-4-11-20)21-12-5-2-6-13-21/h1-8,10-14,17,22,24,26-30,35-36H,9,15-16,18-19H2/t22-,24-,26+,28?,29?,30?/m1/s1.
What are the key properties of (1R,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine?
(1R,3S,8S)-5-benzhydryl-N-[[2-(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,3S,8S)-5-benzhydryl-N-[[2-(trifluoromethyl)phenyl]methyl]-4-azatricyclo[5.4.0.03,8]undecan-6-amine is sourced from PubChem (CID 67908946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).