(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

C19H15ClF4N2O4 — CID 118884373

IUPAC(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=1S/C19H15ClF4N2O4/c20-12-6-11(7-13(21)8-12)10-25-16(27)18(29)4-5-26(17(18)28)14-2-1-3-15(9-14)30-19(22,23)24/h1-3,6-9,29H,4-5,10H2,(H,25,27)/t18-/m0/s1
InChIKeyBEYWWSCFIXJMMF-SFHVURJKSA-N
MW446.78 g/mol
LogP3.16
Rot. Bonds5

About (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 118884373) has the molecular formula C19H15ClF4N2O4 and a molecular weight of 446.78 g/mol. Its IUPAC name is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
PubChem CID118884373
Molecular FormulaC19H15ClF4N2O4
Molecular Weight446.78 g/mol
Exact Mass446.07
IUPAC Name(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cccc(OC(F)(F)F)c2)C1=O
InChIInChI=1S/C19H15ClF4N2O4/c20-12-6-11(7-13(21)8-12)10-25-16(27)18(29)4-5-26(17(18)28)14-2-1-3-15(9-14)30-19(22,23)24/h1-3,6-9,29H,4-5,10H2,(H,25,27)/t18-/m0/s1
InChIKeyBEYWWSCFIXJMMF-SFHVURJKSA-N
XLogP3.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.78
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-phenylpiperidine-3-carboxamide
CID 71745053
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-1-(1H-indol-6-yl)-2-oxopyrrolidine-3-carboxamide
CID 71815329
(3R)-N-[(3-chloro-5-fluorophenyl)methyl]-1-(3,3-difluoro-2-oxo-1H-indol-5-yl)-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 71815256
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-(2-oxospiro[1H-indole-3,1'-cyclobutane]-5-yl)pyrrolidine-3-carboxamide
CID 170650182
3-[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]propanoic acid
CID 149364242
6-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
CID 71815829
[5-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-2,3-dihydroindol-1-yl] methyl carbonate
CID 118570472
1-[3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-4-(trifluoromethyl)phenyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 141376897
(3R)-1-(2-amino-3-ethylsulfonylphenyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 121347018
1-[(5Z)-4H-1,3-benzodioxocin-8-yl]-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130307900
N-[(3-chloro-5-fluorophenyl)methyl]-1-[2-(4-chlorophenyl)-3H-benzimidazol-5-yl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
CID 130304871
[(3R)-3-fluoro-2-oxo-1-phenylpyrrolidin-3-yl] N-[(3-chloro-5-fluorophenyl)methyl]carbamate
CID 118570590

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (CID 118884373) is (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)[C@@]1(O)CCN(c2cccc(OC(F)(F)F)c2)C1=O.
What is the InChIKey of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is BEYWWSCFIXJMMF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H15ClF4N2O4/c20-12-6-11(7-13(21)8-12)10-25-16(27)18(29)4-5-26(17(18)28)14-2-1-3-15(9-14)30-19(22,23)24/h1-3,6-9,29H,4-5,10H2,(H,25,27)/t18-/m0/s1.
What are the key properties of (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
(3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 446.78 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxo-1-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118884373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).