4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile

C14H14F3N3O — CID 126832113

IUPAC4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCCC2C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)12-2-1-7-20(12)13(21)9-19-11-5-3-10(8-18)4-6-11/h3-6,12,19H,1-2,7,9H2
InChIKeyVUPWACLAQCYVLM-UHFFFAOYSA-N
MW297.28 g/mol
LogP2.52
Rot. Bonds3

About 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile

4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile (PubChem CID 126832113) has the molecular formula C14H14F3N3O and a molecular weight of 297.28 g/mol. Its IUPAC name is 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
PubChem CID126832113
Molecular FormulaC14H14F3N3O
Molecular Weight297.28 g/mol
Exact Mass297.11
IUPAC Name4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile
SMILESN#Cc1ccc(NCC(=O)N2CCCC2C(F)(F)F)cc1
InChIInChI=1S/C14H14F3N3O/c15-14(16,17)12-2-1-7-20(12)13(21)9-19-11-5-3-10(8-18)4-6-11/h3-6,12,19H,1-2,7,9H2
InChIKeyVUPWACLAQCYVLM-UHFFFAOYSA-N
XLogP2.52
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.28
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 60895306
4-[[2-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 95156531
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
(3S)-1-[2-(4-cyanoanilino)acetyl]-N-cyclopropylpiperidine-3-carboxamide
CID 94392086
1-[2-(4-cyanoanilino)acetyl]-N,N-dimethylpiperidine-3-carboxamide
CID 51099242
(2S)-1-[2-[4-(trifluoromethyl)anilino]acetyl]pyrrolidine-2-carboxamide
CID 143897244
2-(4-cyanoanilino)-N-[2-[[2-(4-cyanoanilino)acetyl]amino]cyclopentyl]acetamide
CID 166192867
2-(4-cyanoanilino)-N-[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]acetamide
CID 129381583
4-[[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]amino]benzonitrile
CID 25345774
4-[[2-[4-(4-chlorobenzoyl)piperidin-1-yl]-2-oxoethyl]amino]benzonitrile
CID 48500248
4-[[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethyl]amino]benzonitrile
CID 78841844
2-(4-cyanoanilino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]acetamide
CID 126836517

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile?
The IUPAC name of 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile (CID 126832113) is 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile is N#Cc1ccc(NCC(=O)N2CCCC2C(F)(F)F)cc1.
What is the InChIKey of 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile?
The InChIKey is VUPWACLAQCYVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N3O/c15-14(16,17)12-2-1-7-20(12)13(21)9-19-11-5-3-10(8-18)4-6-11/h3-6,12,19H,1-2,7,9H2.
What are the key properties of 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile?
4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile has a molecular weight of 297.28 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 126832113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).