[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone

C28H31F3N2O — CID 123444138

IUPAC[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
SMILESO=C(C1[C@H]2CN(C3CCC(c4ccccc4)CC3)C[C@@H]12)N1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H31F3N2O/c29-28(30,31)22-8-4-7-20(13-22)21-14-33(15-21)27(34)26-24-16-32(17-25(24)26)23-11-9-19(10-12-23)18-5-2-1-3-6-18/h1-8,13,19,21,23-26H,9-12,14-17H2/t19?,23?,24-,25+,26?
InChIKeyBZRKQTVLOFVFTQ-JRIIUZHKSA-N
MW468.56 g/mol
LogP5.54
Rot. Bonds4

About [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone

[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone (PubChem CID 123444138) has the molecular formula C28H31F3N2O and a molecular weight of 468.56 g/mol. Its IUPAC name is [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
PubChem CID123444138
Molecular FormulaC28H31F3N2O
Molecular Weight468.56 g/mol
Exact Mass468.24
IUPAC Name[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
SMILESO=C(C1[C@H]2CN(C3CCC(c4ccccc4)CC3)C[C@@H]12)N1CC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C28H31F3N2O/c29-28(30,31)22-8-4-7-20(13-22)21-14-33(15-21)27(34)26-24-16-32(17-25(24)26)23-11-9-19(10-12-23)18-5-2-1-3-6-18/h1-8,13,19,21,23-26H,9-12,14-17H2/t19?,23?,24-,25+,26?
InChIKeyBZRKQTVLOFVFTQ-JRIIUZHKSA-N
XLogP5.54
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.56
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
The IUPAC name of [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone (CID 123444138) is [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone is O=C(C1[C@H]2CN(C3CCC(c4ccccc4)CC3)C[C@@H]12)N1CC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
The InChIKey is BZRKQTVLOFVFTQ-JRIIUZHKSA-N. The full InChI is InChI=1S/C28H31F3N2O/c29-28(30,31)22-8-4-7-20(13-22)21-14-33(15-21)27(34)26-24-16-32(17-25(24)26)23-11-9-19(10-12-23)18-5-2-1-3-6-18/h1-8,13,19,21,23-26H,9-12,14-17H2/t19?,23?,24-,25+,26?.
What are the key properties of [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
[(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone has a molecular weight of 468.56 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(4-phenylcyclohexyl)-3-azabicyclo[3.1.0]hexan-6-yl]-[3-[3-(trifluoromethyl)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 123444138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).