4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile

C28H21F3N2O3 — CID 144974524

IUPAC4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@@](c4ccc(C#N)cc4)(c4ccc(OC(F)(F)F)cc4)[C@@]3(C)C2=O)c1
InChIInChI=1S/C28H21F3N2O3/c1-16-12-17(2)14-21(13-16)33-24(34)23-26(3,25(33)35)27(23,19-6-4-18(15-32)5-7-19)20-8-10-22(11-9-20)36-28(29,30)31/h4-14,23H,1-3H3/t23-,26-,27-/m1/s1
InChIKeyDCSLAIVHVZGKBM-XSBVVTFOSA-N
MW490.48 g/mol
LogP5.57
Rot. Bonds4

About 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile

4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile (PubChem CID 144974524) has the molecular formula C28H21F3N2O3 and a molecular weight of 490.48 g/mol. Its IUPAC name is 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile
PubChem CID144974524
Molecular FormulaC28H21F3N2O3
Molecular Weight490.48 g/mol
Exact Mass490.15
IUPAC Name4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile
SMILESCc1cc(C)cc(N2C(=O)[C@H]3[C@@](c4ccc(C#N)cc4)(c4ccc(OC(F)(F)F)cc4)[C@@]3(C)C2=O)c1
InChIInChI=1S/C28H21F3N2O3/c1-16-12-17(2)14-21(13-16)33-24(34)23-26(3,25(33)35)27(23,19-6-4-18(15-32)5-7-19)20-8-10-22(11-9-20)36-28(29,30)31/h4-14,23H,1-3H3/t23-,26-,27-/m1/s1
InChIKeyDCSLAIVHVZGKBM-XSBVVTFOSA-N
XLogP5.57
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.48
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S)-3-(3,5-dichlorophenyl)-1-methyl-6,6-bis[4-(1,1,2-trifluoroethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 137462393
(1S,5S,6S)-6-(4-chlorophenyl)-3-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 118585817
(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
2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 18279030
4-[(1R,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-(morpholine-4-carbonyl)-2,4-dioxo-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile
CID 118585843
3-methyl-5-(trifluoromethoxy)benzonitrile
CID 21412932
(1S,5S,6S)-3-(3,5-dichlorophenyl)-1-methyl-6-phenyl-6-pyridin-4-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 129087342
1-methyl-3-(4-nitrophenyl)-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 2928138
(1S,5R)-1,8,8-trimethyl-3-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.2.1]octane-2,4-dione
CID 2190599
3-fluoro-4-[(3S)-3-methyl-4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]benzonitrile
CID 163392395
(4R)-1-(3,5-dichlorophenyl)-3-ethyl-4-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,5-dione
CID 144974540
4-[[2-[2,6-bis[4-(trifluoromethoxy)phenyl]-4-pyridinyl]-1,3-dioxo-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-7a-yl]methyl]benzonitrile
CID 10312494

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
The IUPAC name of 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile (CID 144974524) is 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile.
What is the SMILES notation for 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
The canonical SMILES for 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile is Cc1cc(C)cc(N2C(=O)[C@H]3[C@@](c4ccc(C#N)cc4)(c4ccc(OC(F)(F)F)cc4)[C@@]3(C)C2=O)c1.
What is the InChIKey of 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
The InChIKey is DCSLAIVHVZGKBM-XSBVVTFOSA-N. The full InChI is InChI=1S/C28H21F3N2O3/c1-16-12-17(2)14-21(13-16)33-24(34)23-26(3,25(33)35)27(23,19-6-4-18(15-32)5-7-19)20-8-10-22(11-9-20)36-28(29,30)31/h4-14,23H,1-3H3/t23-,26-,27-/m1/s1.
What are the key properties of 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile?
4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile has a molecular weight of 490.48 g/mol, XLogP of 5.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5S,6R)-3-(3,5-dimethylphenyl)-1-methyl-2,4-dioxo-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]benzonitrile is sourced from PubChem (CID 144974524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).