(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C18H13Cl2F3N2O2 — CID 124529025

IUPAC(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H13Cl2F3N2O2/c19-11-2-1-3-13(7-11)25-9-10(6-16(25)26)17(27)24-12-4-5-15(20)14(8-12)18(21,22)23/h1-5,7-8,10H,6,9H2,(H,24,27)/t10-/m0/s1
InChIKeyBVGHTVIBYMSLEQ-JTQLQIEISA-N
MW417.21 g/mol
LogP5.00
Rot. Bonds3

About (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 124529025) has the molecular formula C18H13Cl2F3N2O2 and a molecular weight of 417.21 g/mol. Its IUPAC name is (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID124529025
Molecular FormulaC18H13Cl2F3N2O2
Molecular Weight417.21 g/mol
Exact Mass416.03
IUPAC Name(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1
InChIInChI=1S/C18H13Cl2F3N2O2/c19-11-2-1-3-13(7-11)25-9-10(6-16(25)26)17(27)24-12-4-5-15(20)14(8-12)18(21,22)23/h1-5,7-8,10H,6,9H2,(H,24,27)/t10-/m0/s1
InChIKeyBVGHTVIBYMSLEQ-JTQLQIEISA-N
XLogP5.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.21
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9004872
(3R)-N-[4-chloro-3-(trifluoromethyl)phenyl]-1-(2,3-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124529126
(3R)-1-(1,3-benzodioxol-5-yl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 31888932
(3S)-N-(4-acetamidophenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 1090585
N-(3-chloro-4-methylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188658
N-(3-chloro-4-fluorophenyl)-1-(3-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 113190173
4-[[(3S)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 9004855
1-(3-chlorophenyl)-5-oxo-N-(4-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 113187439
N-(3-acetylphenyl)-1-(3-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 46586062
N-(3,4-difluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188669
(3S)-N-(3-chlorophenyl)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 678914
1-(3-chlorophenyl)-N-[4-(dimethylamino)-2-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
CID 43072059

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 124529025) is (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)[C@H]1CC(=O)N(c2cccc(Cl)c2)C1.
What is the InChIKey of (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BVGHTVIBYMSLEQ-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13Cl2F3N2O2/c19-11-2-1-3-13(7-11)25-9-10(6-16(25)26)17(27)24-12-4-5-15(20)14(8-12)18(21,22)23/h1-5,7-8,10H,6,9H2,(H,24,27)/t10-/m0/s1.
What are the key properties of (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 417.21 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chlorophenyl)-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124529025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).