(3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C20H16F6N2O2 — CID 134412219

IUPAC(3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1F)[C@H]1C(=O)N(CC(F)F)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2/c21-14-6-1-2-7-15(14)27-18(29)17-13(9-28(19(17)30)10-16(22)23)11-4-3-5-12(8-11)20(24,25)26/h1-8,13,16-17H,9-10H2,(H,27,29)/t13-,17+/m1/s1
InChIKeyYNQXLNJBTAZOHF-DYVFJYSZSA-N
MW430.35 g/mol
LogP4.29
Rot. Bonds5

About (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412219) has the molecular formula C20H16F6N2O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412219
Molecular FormulaC20H16F6N2O2
Molecular Weight430.35 g/mol
Exact Mass430.11
IUPAC Name(3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccccc1F)[C@H]1C(=O)N(CC(F)F)C[C@@H]1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6N2O2/c21-14-6-1-2-7-15(14)27-18(29)17-13(9-28(19(17)30)10-16(22)23)11-4-3-5-12(8-11)20(24,25)26/h1-8,13,16-17H,9-10H2,(H,27,29)/t13-,17+/m1/s1
InChIKeyYNQXLNJBTAZOHF-DYVFJYSZSA-N
XLogP4.29
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 54.29
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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Related Compounds

(3S,4S)-N-(2-fluorophenyl)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411773
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
3-bromo-N-(2-fluorophenyl)-1-methyl-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 176646736
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
(3R,4R)-N-(2-fluorophenyl)-2-oxo-4-[4-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxamide
CID 134411870
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
(2R)-N-(2-fluorophenyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 7238468
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
(3R,4S)-4-[3-(1,1-difluoroethyl)phenyl]-N-(2,3-difluorophenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411708
N-(2-fluorophenyl)-2-oxo-3-phenylselanyl-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 176646743
(3S,4S)-4-[3-(difluoromethoxymethyl)phenyl]-1-methyl-N-(2-methylsulfanylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411796

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412219) is (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccccc1F)[C@H]1C(=O)N(CC(F)F)C[C@@H]1c1cccc(C(F)(F)F)c1.
What is the InChIKey of (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is YNQXLNJBTAZOHF-DYVFJYSZSA-N. The full InChI is InChI=1S/C20H16F6N2O2/c21-14-6-1-2-7-15(14)27-18(29)17-13(9-28(19(17)30)10-16(22)23)11-4-3-5-12(8-11)20(24,25)26/h1-8,13,16-17H,9-10H2,(H,27,29)/t13-,17+/m1/s1.
What are the key properties of (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 430.35 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,2-difluoroethyl)-N-(2-fluorophenyl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).