3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

C21H18ClF3N2O — CID 91031894

IUPAC3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C21H18ClF3N2O/c22-17-6-2-4-14(10-17)13-3-1-5-16(9-13)20(15-7-8-15)11-18(26)27(19(20)28)12-21(23,24)25/h1-6,9-10,15,26H,7-8,11-12H2/b26-18+
InChIKeyPRTYMXGOOVXUNT-NLRVBDNBSA-N
MW406.84 g/mol
LogP5.43
Rot. Bonds4

About 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one

3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (PubChem CID 91031894) has the molecular formula C21H18ClF3N2O and a molecular weight of 406.84 g/mol. Its IUPAC name is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
PubChem CID91031894
Molecular FormulaC21H18ClF3N2O
Molecular Weight406.84 g/mol
Exact Mass406.11
IUPAC Name3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
SMILES[H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC(F)(F)F
InChIInChI=1S/C21H18ClF3N2O/c22-17-6-2-4-14(10-17)13-3-1-5-16(9-13)20(15-7-8-15)11-18(26)27(19(20)28)12-21(23,24)25/h1-6,9-10,15,26H,7-8,11-12H2/b26-18+
InChIKeyPRTYMXGOOVXUNT-NLRVBDNBSA-N
XLogP5.43
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The IUPAC name of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one (CID 91031894) is 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one.
What is the SMILES notation for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The canonical SMILES for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is [H]/N=C1\CC(c2cccc(-c3cccc(Cl)c3)c2)(C2CC2)C(=O)N1CC(F)(F)F.
What is the InChIKey of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
The InChIKey is PRTYMXGOOVXUNT-NLRVBDNBSA-N. The full InChI is InChI=1S/C21H18ClF3N2O/c22-17-6-2-4-14(10-17)13-3-1-5-16(9-13)20(15-7-8-15)11-18(26)27(19(20)28)12-21(23,24)25/h1-6,9-10,15,26H,7-8,11-12H2/b26-18+.
What are the key properties of 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one?
3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one has a molecular weight of 406.84 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chlorophenyl)phenyl]-3-cyclopropyl-5-imino-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one is sourced from PubChem (CID 91031894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).