(1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

C25H19F3N2O3 — CID 144974611

IUPAC(1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)C3(c2ccncc2)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H19F3N2O3/c1-14-11-15(2)13-18(12-14)30-22(31)20-21(23(30)32)24(20,17-7-9-29-10-8-17)16-3-5-19(6-4-16)33-25(26,27)28/h3-13,20-21H,1-2H3/t20-,21+,24?
InChIKeyDLDWRMAFVAYBQE-SVGJNIJCSA-N
MW452.43 g/mol
LogP4.70
Rot. Bonds4

About (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione

(1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (PubChem CID 144974611) has the molecular formula C25H19F3N2O3 and a molecular weight of 452.43 g/mol. Its IUPAC name is (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.

Molecular Properties

Compound Name(1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
PubChem CID144974611
Molecular FormulaC25H19F3N2O3
Molecular Weight452.43 g/mol
Exact Mass452.13
IUPAC Name(1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
SMILESCc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)C3(c2ccncc2)c2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C25H19F3N2O3/c1-14-11-15(2)13-18(12-14)30-22(31)20-21(23(30)32)24(20,17-7-9-29-10-8-17)16-3-5-19(6-4-16)33-25(26,27)28/h3-13,20-21H,1-2H3/t20-,21+,24?
InChIKeyDLDWRMAFVAYBQE-SVGJNIJCSA-N
XLogP4.70
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The IUPAC name of (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione (CID 144974611) is (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione.
What is the SMILES notation for (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The canonical SMILES for (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is Cc1cc(C)cc(N2C(=O)[C@@H]3[C@H](C2=O)C3(c2ccncc2)c2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
The InChIKey is DLDWRMAFVAYBQE-SVGJNIJCSA-N. The full InChI is InChI=1S/C25H19F3N2O3/c1-14-11-15(2)13-18(12-14)30-22(31)20-21(23(30)32)24(20,17-7-9-29-10-8-17)16-3-5-19(6-4-16)33-25(26,27)28/h3-13,20-21H,1-2H3/t20-,21+,24?.
What are the key properties of (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione?
(1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione has a molecular weight of 452.43 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3,5-dimethylphenyl)-6-pyridin-4-yl-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione is sourced from PubChem (CID 144974611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).