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

C30H28F6N2O2 — CID 57295237

IUPAC(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNC(=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/C30H28F6N2O2/c31-29(32,33)21-13-18(14-22(15-21)30(34,35)36)17-40-27-23-11-12-38(16-24(23)28(37)39)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13-15,23-27H,11-12,16-17H2,(H2,37,39)/t23-,24-,26+,27+/m1/s1
InChIKeyOLCIVVNUVNEFNM-KAHCWPQKSA-N
MW562.55 g/mol
LogP6.25
Rot. Bonds7

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

(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide (PubChem CID 57295237) has the molecular formula C30H28F6N2O2 and a molecular weight of 562.55 g/mol. Its IUPAC name is (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-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]-1-azabicyclo[2.2.2]octane-3-carboxamide
PubChem CID57295237
Molecular FormulaC30H28F6N2O2
Molecular Weight562.55 g/mol
Exact Mass562.21
IUPAC Name(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide
SMILESNC(=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/C30H28F6N2O2/c31-29(32,33)21-13-18(14-22(15-21)30(34,35)36)17-40-27-23-11-12-38(16-24(23)28(37)39)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13-15,23-27H,11-12,16-17H2,(H2,37,39)/t23-,24-,26+,27+/m1/s1
InChIKeyOLCIVVNUVNEFNM-KAHCWPQKSA-N
XLogP6.25
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.55
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-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]-1-azabicyclo[2.2.2]octane-3-carboxamide (CID 57295237) is (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-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]-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]-1-azabicyclo[2.2.2]octane-3-carboxamide is NC(=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]-1-azabicyclo[2.2.2]octane-3-carboxamide?
The InChIKey is OLCIVVNUVNEFNM-KAHCWPQKSA-N. The full InChI is InChI=1S/C30H28F6N2O2/c31-29(32,33)21-13-18(14-22(15-21)30(34,35)36)17-40-27-23-11-12-38(16-24(23)28(37)39)26(27)25(19-7-3-1-4-8-19)20-9-5-2-6-10-20/h1-10,13-15,23-27H,11-12,16-17H2,(H2,37,39)/t23-,24-,26+,27+/m1/s1.
What are the key properties of (3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide?
(3S,4R,5S,6S)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octane-3-carboxamide has a molecular weight of 562.55 g/mol, XLogP of 6.25, 7 rotatable bonds, 1 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]-1-azabicyclo[2.2.2]octane-3-carboxamide is sourced from PubChem (CID 57295237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).