4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile

C15H14F3N3O — CID 133357479

IUPAC4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CC(=O)N(C3CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)12-5-9(7-19)1-4-13(12)20-10-6-14(22)21(8-10)11-2-3-11/h1,4-5,10-11,20H,2-3,6,8H2
InChIKeyBDQTXZWIIJGBNY-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.75
Rot. Bonds3

About 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile

4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 133357479) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID133357479
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CC(=O)N(C3CC3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)12-5-9(7-19)1-4-13(12)20-10-6-14(22)21(8-10)11-2-3-11/h1,4-5,10-11,20H,2-3,6,8H2
InChIKeyBDQTXZWIIJGBNY-UHFFFAOYSA-N
XLogP2.75
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-aminocyclobutyl)amino]-3-(trifluoromethyl)benzonitrile
CID 80559778
2-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-6-fluorobenzonitrile
CID 133357352
4-[(3-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 103826245
4-[(2-methoxycyclohexyl)amino]-3-(trifluoromethyl)benzonitrile
CID 43781803
4-(2-bicyclo[2.2.1]heptanylamino)-3-(trifluoromethyl)benzonitrile
CID 63430000
N-[4-cyano-2-(trifluoromethyl)phenyl]formamide
CID 64992328
4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile
CID 133474283
N-[4-cyano-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 83192689
1-tert-butyl-4-[4-nitro-2-(trifluoromethyl)anilino]pyrrolidin-2-one
CID 133342281
4-(5-bromo-2-nitroanilino)-1-cyclopropylpyrrolidin-2-one
CID 133368608
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-1-cyclopropylpyrrolidin-2-one
CID 133357415
N-[4-cyano-2-(trifluoromethyl)phenyl]propane-2-sulfonamide
CID 64591216

Frequently Asked Questions

What is the IUPAC name of 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile (CID 133357479) is 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CC(=O)N(C3CC3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is BDQTXZWIIJGBNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-15(17,18)12-5-9(7-19)1-4-13(12)20-10-6-14(22)21(8-10)11-2-3-11/h1,4-5,10-11,20H,2-3,6,8H2.
What are the key properties of 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile?
4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 309.29 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-cyclopropyl-5-oxopyrrolidin-3-yl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133357479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).