2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile

C31H17F6N5O2 — CID 175626070

IUPAC2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile
SMILESN#Cc1ccc(C2C(=O)C3CC4C(=O)C(c5ccc(C#N)c(C(F)(F)F)c5)C(C#N)C4C(C#N)C3C2C#N)cc1C(F)(F)F
InChIInChI=1S/C31H17F6N5O2/c32-30(33,34)22-5-13(1-3-15(22)8-38)24-19(10-40)26-17(28(24)43)7-18-27(21(26)12-42)20(11-41)25(29(18)44)14-2-4-16(9-39)23(6-14)31(35,36)37/h1-6,17-21,24-27H,7H2
InChIKeyVDKOABOEJMRXCV-UHFFFAOYSA-N
MW605.50 g/mol
LogP5.79
Rot. Bonds2

About 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile

2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile (PubChem CID 175626070) has the molecular formula C31H17F6N5O2 and a molecular weight of 605.50 g/mol. Its IUPAC name is 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile.

Molecular Properties

Compound Name2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile
PubChem CID175626070
Molecular FormulaC31H17F6N5O2
Molecular Weight605.50 g/mol
Exact Mass605.13
IUPAC Name2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile
SMILESN#Cc1ccc(C2C(=O)C3CC4C(=O)C(c5ccc(C#N)c(C(F)(F)F)c5)C(C#N)C4C(C#N)C3C2C#N)cc1C(F)(F)F
InChIInChI=1S/C31H17F6N5O2/c32-30(33,34)22-5-13(1-3-15(22)8-38)24-19(10-40)26-17(28(24)43)7-18-27(21(26)12-42)20(11-41)25(29(18)44)14-2-4-16(9-39)23(6-14)31(35,36)37/h1-6,17-21,24-27H,7H2
InChIKeyVDKOABOEJMRXCV-UHFFFAOYSA-N
XLogP5.79
TPSA153.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.50
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile with MolForge

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Related Compounds

4-methyl-2-(trifluoromethyl)benzonitrile
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CID 59556979
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(3,3,4,4-tetramethyl-2,5-dioxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 18409445
4-[(2R,5S)-5-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2-(trifluoromethyl)pyrrolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 141470172
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
2-(trifluoromethyl)-4-(2,3,5-trimethylpiperidin-1-yl)benzonitrile
CID 114593225
4-[(1S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]-2-(trifluoromethyl)benzonitrile
CID 118732596
4-(hydroxyamino)-2-(trifluoromethyl)benzonitrile
CID 59235207
tert-butyl N-[2-[[(2S,5R)-4-[4-cyano-3-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyrrolidine-2-carbonyl]amino]ethyl]carbamate
CID 141470504

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile?
The IUPAC name of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile (CID 175626070) is 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile.
What is the SMILES notation for 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile?
The canonical SMILES for 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile is N#Cc1ccc(C2C(=O)C3CC4C(=O)C(c5ccc(C#N)c(C(F)(F)F)c5)C(C#N)C4C(C#N)C3C2C#N)cc1C(F)(F)F.
What is the InChIKey of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile?
The InChIKey is VDKOABOEJMRXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H17F6N5O2/c32-30(33,34)22-5-13(1-3-15(22)8-38)24-19(10-40)26-17(28(24)43)7-18-27(21(26)12-42)20(11-41)25(29(18)44)14-2-4-16(9-39)23(6-14)31(35,36)37/h1-6,17-21,24-27H,7H2.
What are the key properties of 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile?
2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile has a molecular weight of 605.50 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-cyano-3-(trifluoromethyl)phenyl]-3,5-dioxo-1,2,3a,4,4a,6,7,7a,8,8a-decahydro-s-indacene-1,7,8-tricarbonitrile is sourced from PubChem (CID 175626070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).