(3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

C18H13F5N2O3 — CID 52528075

IUPAC(3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C18H13F5N2O3/c19-11-6-12(20)8-14(7-11)25-9-10(5-16(25)26)17(27)24-13-1-3-15(4-2-13)28-18(21,22)23/h1-4,6-8,10H,5,9H2,(H,24,27)/t10-/m0/s1
InChIKeyVZHMJRKPTJAWSN-JTQLQIEISA-N
MW400.30 g/mol
LogP3.86
Rot. Bonds4

About (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide

(3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (PubChem CID 52528075) has the molecular formula C18H13F5N2O3 and a molecular weight of 400.30 g/mol. Its IUPAC name is (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
PubChem CID52528075
Molecular FormulaC18H13F5N2O3
Molecular Weight400.30 g/mol
Exact Mass400.08
IUPAC Name(3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C18H13F5N2O3/c19-11-6-12(20)8-14(7-11)25-9-10(5-16(25)26)17(27)24-13-1-3-15(4-2-13)28-18(21,22)23/h1-4,6-8,10H,5,9H2,(H,24,27)/t10-/m0/s1
InChIKeyVZHMJRKPTJAWSN-JTQLQIEISA-N
XLogP3.86
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.30
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-(3,5-difluorophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7258686
(3R)-N-(3,5-difluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350735
(3R)-N,1-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704239
N-(4-fluorophenyl)-5-oxo-1-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 579116
1-(3,5-dimethylphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113186200
1-(3,5-difluorophenyl)-5-oxo-N-[5-(trifluoromethyl)-1,3-thiazol-2-yl]pyrrolidine-3-carboxamide
CID 163254884
1-(3-methoxyphenyl)-5-oxo-N-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46635658
1-(4-methylphenyl)-5-oxo-N-[4-(2,2,2-trifluoroethoxy)phenyl]pyrrolidine-3-carboxamide
CID 18209545
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 46540196
N-(4-acetamidophenyl)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 2920874
1-(2,4-dimethoxyphenyl)-N-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 51148416
(3S)-N-(4-acetamidophenyl)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7220413

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide (CID 52528075) is (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)[C@H]1CC(=O)N(c2cc(F)cc(F)c2)C1.
What is the InChIKey of (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is VZHMJRKPTJAWSN-JTQLQIEISA-N. The full InChI is InChI=1S/C18H13F5N2O3/c19-11-6-12(20)8-14(7-11)25-9-10(5-16(25)26)17(27)24-13-1-3-15(4-2-13)28-18(21,22)23/h1-4,6-8,10H,5,9H2,(H,24,27)/t10-/m0/s1.
What are the key properties of (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide?
(3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 400.30 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3,5-difluorophenyl)-5-oxo-N-[4-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 52528075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).