(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

C18H14ClF3N2O2 — CID 134416121

IUPAC(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C18H14ClF3N2O2/c1-24-8-11(9-2-4-10(19)5-3-9)14(18(24)26)17(25)23-13-7-6-12(20)15(21)16(13)22/h2-7,11,14H,8H2,1H3,(H,23,25)/t11-,14+/m1/s1
InChIKeyRNDJYXLHXQCYLD-RISCZKNCSA-N
MW382.77 g/mol
LogP3.57
Rot. Bonds3

About (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 134416121) has the molecular formula C18H14ClF3N2O2 and a molecular weight of 382.77 g/mol. Its IUPAC name is (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID134416121
Molecular FormulaC18H14ClF3N2O2
Molecular Weight382.77 g/mol
Exact Mass382.07
IUPAC Name(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C18H14ClF3N2O2/c1-24-8-11(9-2-4-10(19)5-3-9)14(18(24)26)17(25)23-13-7-6-12(20)15(21)16(13)22/h2-7,11,14H,8H2,1H3,(H,23,25)/t11-,14+/m1/s1
InChIKeyRNDJYXLHXQCYLD-RISCZKNCSA-N
XLogP3.57
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (CID 134416121) is (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(Cl)cc2)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is RNDJYXLHXQCYLD-RISCZKNCSA-N. The full InChI is InChI=1S/C18H14ClF3N2O2/c1-24-8-11(9-2-4-10(19)5-3-9)14(18(24)26)17(25)23-13-7-6-12(20)15(21)16(13)22/h2-7,11,14H,8H2,1H3,(H,23,25)/t11-,14+/m1/s1.
What are the key properties of (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 382.77 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134416121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).