(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide

C32H32F6N2O2 — CID 15386756

IUPAC(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32F6N2O2/c1-39(2)30(41)26-18-40-14-13-25(26)29(28(40)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-19-20-15-23(31(33,34)35)17-24(16-20)32(36,37)38/h3-12,15-17,25-29H,13-14,18-19H2,1-2H3/t25-,26-,28+,29+/m1/s1
InChIKeyFIYHPIZFEUMWQJ-KFADFNFCSA-N
MW590.61 g/mol
LogP6.85
Rot. Bonds7

About (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide

(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 15386756) has the molecular formula C32H32F6N2O2 and a molecular weight of 590.61 g/mol. Its IUPAC name is (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.

Molecular Properties

Compound Name(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID15386756
Molecular FormulaC32H32F6N2O2
Molecular Weight590.61 g/mol
Exact Mass590.24
IUPAC Name(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESCN(C)C(=O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]2C(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32F6N2O2/c1-39(2)30(41)26-18-40-14-13-25(26)29(28(40)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-19-20-15-23(31(33,34)35)17-24(16-20)32(36,37)38/h3-12,15-17,25-29H,13-14,18-19H2,1-2H3/t25-,26-,28+,29+/m1/s1
InChIKeyFIYHPIZFEUMWQJ-KFADFNFCSA-N
XLogP6.85
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.61
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The IUPAC name of (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 15386756) is (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide.
What is the SMILES notation for (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The canonical SMILES for (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is CN(C)C(=O)[C@@H]1CN2CC[C@H]1[C@H](OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H]2C(c1ccccc1)c1ccccc1.
What is the InChIKey of (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is FIYHPIZFEUMWQJ-KFADFNFCSA-N. The full InChI is InChI=1S/C32H32F6N2O2/c1-39(2)30(41)26-18-40-14-13-25(26)29(28(40)27(21-9-5-3-6-10-21)22-11-7-4-8-12-22)42-19-20-15-23(31(33,34)35)17-24(16-20)32(36,37)38/h3-12,15-17,25-29H,13-14,18-19H2,1-2H3/t25-,26-,28+,29+/m1/s1.
What are the key properties of (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 590.61 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-N,N-dimethyl-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 15386756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).