3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile

C21H19F3N2O — CID 167935858

IUPAC3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
SMILESCC(C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)C1)c1cccc(C#N)c1
InChIInChI=1S/C21H19F3N2O/c1-14(17-4-2-3-15(11-17)12-25)20(27)26-10-9-18(13-26)16-5-7-19(8-6-16)21(22,23)24/h2-8,11,14,18H,9-10,13H2,1H3
InChIKeyBBLKZWJGQZJQJY-UHFFFAOYSA-N
MW372.39 g/mol
LogP4.70
Rot. Bonds3

About 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile

3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile (PubChem CID 167935858) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
PubChem CID167935858
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile
SMILESCC(C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)C1)c1cccc(C#N)c1
InChIInChI=1S/C21H19F3N2O/c1-14(17-4-2-3-15(11-17)12-25)20(27)26-10-9-18(13-26)16-5-7-19(8-6-16)21(22,23)24/h2-8,11,14,18H,9-10,13H2,1H3
InChIKeyBBLKZWJGQZJQJY-UHFFFAOYSA-N
XLogP4.70
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-[1-[2-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidin-3-yl]-1H-pyrimidine-2,4-dione
CID 154845324
(2R,3R)-2-hydroxy-3-methyl-4-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butanamide
CID 162583231
3-amino-1-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-one;hydrochloride
CID 120874023
2-(3-fluorophenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111561844
[(2S,4S)-2-methylpiperidin-4-yl]-[4-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;hydrochloride
CID 120641199
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
2,2,2-trifluoro-1-[4-(3-propan-2-ylphenyl)piperidin-1-yl]ethanone
CID 87872491
1-[1-(1-tert-butylpyrrolidin-3-yl)ethenyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 126749255
(2R,3R)-1-[4-[4-(1,1-difluoroethyl)phenyl]piperidin-1-yl]-3-hydroxy-2-methyl-4-pyrrolidin-1-ylbutane-1,4-dione
CID 143478549
1-[2-oxo-2-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl]-3-phenylurea
CID 154839225
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
1-(4-cyanophenyl)-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774157

Frequently Asked Questions

What is the IUPAC name of 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?
The IUPAC name of 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile (CID 167935858) is 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile is CC(C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)C1)c1cccc(C#N)c1.
What is the InChIKey of 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?
The InChIKey is BBLKZWJGQZJQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c1-14(17-4-2-3-15(11-17)12-25)20(27)26-10-9-18(13-26)16-5-7-19(8-6-16)21(22,23)24/h2-8,11,14,18H,9-10,13H2,1H3.
What are the key properties of 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile?
3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile has a molecular weight of 372.39 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-oxo-1-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167935858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).