(1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane

C22H24F3NO — CID 11740181

IUPAC(1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C22H24F3NO/c1-26-18-11-12-19(26)14-20(13-18)27-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)22(23,24)25/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?
InChIKeyKFYINOIVXGBXKZ-WHSGIHJSSA-N
MW375.43 g/mol
LogP5.44
Rot. Bonds4

About (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane

(1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane (PubChem CID 11740181) has the molecular formula C22H24F3NO and a molecular weight of 375.43 g/mol. Its IUPAC name is (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
PubChem CID11740181
Molecular FormulaC22H24F3NO
Molecular Weight375.43 g/mol
Exact Mass375.18
IUPAC Name(1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane
SMILESCN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C22H24F3NO/c1-26-18-11-12-19(26)14-20(13-18)27-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)22(23,24)25/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?
InChIKeyKFYINOIVXGBXKZ-WHSGIHJSSA-N
XLogP5.44
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane (CID 11740181) is (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane is CN1[C@@H]2CC[C@H]1CC(OC(c1ccccc1)c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
The InChIKey is KFYINOIVXGBXKZ-WHSGIHJSSA-N. The full InChI is InChI=1S/C22H24F3NO/c1-26-18-11-12-19(26)14-20(13-18)27-21(15-5-3-2-4-6-15)16-7-9-17(10-8-16)22(23,24)25/h2-10,18-21H,11-14H2,1H3/t18-,19+,20?,21?.
What are the key properties of (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane?
(1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane has a molecular weight of 375.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-methyl-3-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 11740181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).