(3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

C19H14ClF5N2O2 — CID 134411920

IUPAC(3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H](C(=O)Nc2cccc(Cl)c2F)C1=O
InChIInChI=1S/C19H14ClF5N2O2/c1-27-8-12(9-5-10(19(23,24)25)7-11(21)6-9)15(18(27)29)17(28)26-14-4-2-3-13(20)16(14)22/h2-7,12,15H,8H2,1H3,(H,26,28)/t12-,15+/m1/s1
InChIKeyIQYWRWDMVITWQP-DOMZBBRYSA-N
MW432.78 g/mol
LogP4.45
Rot. Bonds3

About (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide

(3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 134411920) has the molecular formula C19H14ClF5N2O2 and a molecular weight of 432.78 g/mol. Its IUPAC name is (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID134411920
Molecular FormulaC19H14ClF5N2O2
Molecular Weight432.78 g/mol
Exact Mass432.07
IUPAC Name(3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H](C(=O)Nc2cccc(Cl)c2F)C1=O
InChIInChI=1S/C19H14ClF5N2O2/c1-27-8-12(9-5-10(19(23,24)25)7-11(21)6-9)15(18(27)29)17(28)26-14-4-2-3-13(20)16(14)22/h2-7,12,15H,8H2,1H3,(H,26,28)/t12-,15+/m1/s1
InChIKeyIQYWRWDMVITWQP-DOMZBBRYSA-N
XLogP4.45
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.78
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 134411920) is (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cc(F)cc(C(F)(F)F)c2)[C@@H](C(=O)Nc2cccc(Cl)c2F)C1=O.
What is the InChIKey of (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is IQYWRWDMVITWQP-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H14ClF5N2O2/c1-27-8-12(9-5-10(19(23,24)25)7-11(21)6-9)15(18(27)29)17(28)26-14-4-2-3-13(20)16(14)22/h2-7,12,15H,8H2,1H3,(H,26,28)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 432.78 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(3-chloro-2-fluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 134411920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).