4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile

C22H14F3N3O — CID 175996091

IUPAC4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)17-3-1-2-16(10-17)21(29)28-9-8-18-19(12-27-13-20(18)28)15-6-4-14(11-26)5-7-15/h1-7,10,12-13H,8-9H2
InChIKeyJLZMCSOAMBVRMW-UHFFFAOYSA-N
MW393.37 g/mol
LogP4.84
Rot. Bonds2

About 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile

4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (PubChem CID 175996091) has the molecular formula C22H14F3N3O and a molecular weight of 393.37 g/mol. Its IUPAC name is 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
PubChem CID175996091
Molecular FormulaC22H14F3N3O
Molecular Weight393.37 g/mol
Exact Mass393.11
IUPAC Name4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cncc3c2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H14F3N3O/c23-22(24,25)17-3-1-2-16(10-17)21(29)28-9-8-18-19(12-27-13-20(18)28)15-6-4-14(11-26)5-7-15/h1-7,10,12-13H,8-9H2
InChIKeyJLZMCSOAMBVRMW-UHFFFAOYSA-N
XLogP4.84
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-methylbenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996061
4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
4-[1-(2,2-dimethylpropanoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 176882129
4-[1-[2-(4-fluorophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996067
4-[1-[2-(4-bromophenyl)acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996054
4-[1-[4-(trifluoromethyl)benzoyl]pyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996008
4-[4-(2-fluorobenzoyl)-2,3-dihydropyrido[4,3-b][1,4]oxazin-8-yl]benzonitrile
CID 175996137
4-(1-thiophen-2-ylsulfonyl-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl)benzonitrile
CID 175996107
4-[1-(3-methoxybenzoyl)-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]piperazine-1-carbonitrile
CID 175996111
4-[3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]benzonitrile
CID 5145404
1-[3-(trifluoromethyl)benzoyl]piperidin-4-one
CID 3815225
4-[3-[3-(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 10496132

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile (CID 175996091) is 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is N#Cc1ccc(-c2cncc3c2CCN3C(=O)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
The InChIKey is JLZMCSOAMBVRMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F3N3O/c23-22(24,25)17-3-1-2-16(10-17)21(29)28-9-8-18-19(12-27-13-20(18)28)15-6-4-14(11-26)5-7-15/h1-7,10,12-13H,8-9H2.
What are the key properties of 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile?
4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile has a molecular weight of 393.37 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(trifluoromethyl)benzoyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 175996091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).