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

C30H29F6NO2 — CID 139786568

IUPAC[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol
SMILESOC[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/C30H29F6NO2/c31-29(32,33)23-13-19(14-24(15-23)30(34,35)36)18-39-28-25-11-12-37(16-22(25)17-38)27(28)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-15,22,25-28,38H,11-12,16-18H2/t22-,25+,27+,28-/m0/s1
InChIKeyDZHLPYPZFHYVAH-CEYYOHNYSA-N
MW549.56 g/mol
LogP6.75
Rot. Bonds7

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

[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol (PubChem CID 139786568) has the molecular formula C30H29F6NO2 and a molecular weight of 549.56 g/mol. Its IUPAC name is [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol
PubChem CID139786568
Molecular FormulaC30H29F6NO2
Molecular Weight549.56 g/mol
Exact Mass549.21
IUPAC Name[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol
SMILESOC[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/C30H29F6NO2/c31-29(32,33)23-13-19(14-24(15-23)30(34,35)36)18-39-28-25-11-12-37(16-22(25)17-38)27(28)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-15,22,25-28,38H,11-12,16-18H2/t22-,25+,27+,28-/m0/s1
InChIKeyDZHLPYPZFHYVAH-CEYYOHNYSA-N
XLogP6.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.56
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol?
The IUPAC name of [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol (CID 139786568) is [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol.
What is the SMILES notation for [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol?
The canonical SMILES for [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol is OC[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,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol?
The InChIKey is DZHLPYPZFHYVAH-CEYYOHNYSA-N. The full InChI is InChI=1S/C30H29F6NO2/c31-29(32,33)23-13-19(14-24(15-23)30(34,35)36)18-39-28-25-11-12-37(16-22(25)17-38)27(28)26(20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-10,13-15,22,25-28,38H,11-12,16-18H2/t22-,25+,27+,28-/m0/s1.
What are the key properties of [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol?
[(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol has a molecular weight of 549.56 g/mol, XLogP of 6.75, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5S,6R)-6-benzhydryl-5-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1-azabicyclo[2.2.2]octan-3-yl]methanol is sourced from PubChem (CID 139786568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).