(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H18F3NO2 — CID 98052755

IUPAC(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1C=C[C@@H]2C1=C1CCCC1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)12-6-3-7-13(10-12)25-19(26)17-14-8-9-15(18(17)20(25)27)16(14)11-4-1-2-5-11/h3,6-10,14-15,17-18H,1-2,4-5H2/t14-,15-,17-,18+/m1/s1
InChIKeyRDDOMPLINKUVSR-AHCXZYCDSA-N
MW373.37 g/mol
LogP4.50
Rot. Bonds1

About (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 98052755) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID98052755
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1C=C[C@@H]2C1=C1CCCC1
InChIInChI=1S/C21H18F3NO2/c22-21(23,24)12-6-3-7-13(10-12)25-19(26)17-14-8-9-15(18(17)20(25)27)16(14)11-4-1-2-5-11/h3,6-10,14-15,17-18H,1-2,4-5H2/t14-,15-,17-,18+/m1/s1
InChIKeyRDDOMPLINKUVSR-AHCXZYCDSA-N
XLogP4.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,6S,7S)-10-cyclohexylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11905649
(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98051740
(1R,2R,6S,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 21239547
(1R,2R,6S,7R)-10-cyclohexylidene-4-(3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 100822716
(1S,2R,7R)-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 69106201
(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98154463
(1R,2S,6S,7R)-10-cyclohexylidene-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306323
(1S,2S,6R,7R,8S,9R)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 21311397
(1R,2R,6R,7S,8R,9S)-8,9-dibromo-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 23306673
(2R,6R,7S)-7-(4-fluorophenyl)-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 98344804
6-(hydroxymethyl)-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 115009972
(2S,6R,7R)-7-phenyl-4-[3-(trifluoromethyl)phenyl]-1,4,8-triazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 7213464

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 98052755) is (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1c1cccc(C(F)(F)F)c1)[C@@H]1C=C[C@@H]2C1=C1CCCC1.
What is the InChIKey of (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RDDOMPLINKUVSR-AHCXZYCDSA-N. The full InChI is InChI=1S/C21H18F3NO2/c22-21(23,24)12-6-3-7-13(10-12)25-19(26)17-14-8-9-15(18(17)20(25)27)16(14)11-4-1-2-5-11/h3,6-10,14-15,17-18H,1-2,4-5H2/t14-,15-,17-,18+/m1/s1.
What are the key properties of (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 373.37 g/mol, XLogP of 4.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S)-10-cyclopentylidene-4-[3-(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 98052755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).