(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C21H15F3N2O4 — CID 42571043

IUPAC(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)14-2-1-3-16(10-14)26-11-13(9-18(26)27)20(29)25-15-5-6-17-12(8-15)4-7-19(28)30-17/h1-8,10,13H,9,11H2,(H,25,29)/t13-/m0/s1
InChIKeyVHFGZNUQCIPMBJ-ZDUSSCGKSA-N
MW416.36 g/mol
LogP3.80
Rot. Bonds3

About (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 42571043) has the molecular formula C21H15F3N2O4 and a molecular weight of 416.36 g/mol. Its IUPAC name is (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID42571043
Molecular FormulaC21H15F3N2O4
Molecular Weight416.36 g/mol
Exact Mass416.10
IUPAC Name(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESO=C(Nc1ccc2oc(=O)ccc2c1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H15F3N2O4/c22-21(23,24)14-2-1-3-16(10-14)26-11-13(9-18(26)27)20(29)25-15-5-6-17-12(8-15)4-7-19(28)30-17/h1-8,10,13H,9,11H2,(H,25,29)/t13-/m0/s1
InChIKeyVHFGZNUQCIPMBJ-ZDUSSCGKSA-N
XLogP3.80
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-difluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188669
(3S)-1-(4-bromophenyl)-5-oxo-N-(2-oxochromen-6-yl)pyrrolidine-3-carboxamide
CID 39342440
(3R)-1-(3-acetamidophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 92719769
(3S)-1-(3-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 9004872
N-(3-chloro-4-methylphenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 113188658
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46789600
N-(3-acetamido-4-fluorophenyl)-5-oxo-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46553483
ethyl 4-[2-oxo-4-[(2-oxochromen-6-yl)carbamoyl]pyrrolidin-1-yl]benzoate
CID 42651426
5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 56777819
(3S)-5-oxo-N-[4-(tetrazol-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 92766158
(3S)-5-oxo-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 92870351
(3R)-1-(4-chlorophenyl)-5-oxo-N-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 1103942

Frequently Asked Questions

What is the IUPAC name of (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 42571043) is (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is O=C(Nc1ccc2oc(=O)ccc2c1)[C@H]1CC(=O)N(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is VHFGZNUQCIPMBJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H15F3N2O4/c22-21(23,24)14-2-1-3-16(10-14)26-11-13(9-18(26)27)20(29)25-15-5-6-17-12(8-15)4-7-19(28)30-17/h1-8,10,13H,9,11H2,(H,25,29)/t13-/m0/s1.
What are the key properties of (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-oxo-N-(2-oxochromen-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 42571043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).