formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one

C21H19F3N2O4 — CID 171339709

IUPACformic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(c2cccc(C(F)(F)F)c2)c2ccc(N3CCCC3=O)cc2N1.O=CO
InChIInChI=1S/C20H17F3N2O2.CH2O2/c21-20(22,23)13-4-1-3-12(9-13)16-11-18(26)24-17-10-14(6-7-15(16)17)25-8-2-5-19(25)27;2-1-3/h1,3-4,6-7,9-10,16H,2,5,8,11H2,(H,24,26);1H,(H,2,3)
InChIKeyHKVVKXCJKQANBO-UHFFFAOYSA-N
MW420.39 g/mol
LogP4.01
Rot. Bonds2

About formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one

formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 171339709) has the molecular formula C21H19F3N2O4 and a molecular weight of 420.39 g/mol. Its IUPAC name is formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Nameformic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID171339709
Molecular FormulaC21H19F3N2O4
Molecular Weight420.39 g/mol
Exact Mass420.13
IUPAC Nameformic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CC(c2cccc(C(F)(F)F)c2)c2ccc(N3CCCC3=O)cc2N1.O=CO
InChIInChI=1S/C20H17F3N2O2.CH2O2/c21-20(22,23)13-4-1-3-12(9-13)16-11-18(26)24-17-10-14(6-7-15(16)17)25-8-2-5-19(25)27;2-1-3/h1,3-4,6-7,9-10,16H,2,5,8,11H2,(H,24,26);1H,(H,2,3)
InChIKeyHKVVKXCJKQANBO-UHFFFAOYSA-N
XLogP4.01
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-7-(2-oxopyrrolidin-1-yl)-4-(2-phenylpyrazol-3-yl)-3,4-dihydro-1H-quinolin-2-one
CID 95134825
6,7-dimethoxy-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one
CID 2962899
4-(1,3-benzothiazol-2-yl)-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 169411339
4-[1-(4-methoxyphenyl)imidazol-2-yl]-7-(2-oxopyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
CID 170506240
4-[3-(trifluoromethyl)phenyl]-1,4,5,7-tetrahydropyrazolo[5,4-b]pyridin-6-one
CID 135636067
N-[3-(2-oxopyrrolidin-1-yl)phenyl]-N'-[3-(trifluoromethyl)phenyl]oxamide
CID 121054613
1-amino-6-[3-(trifluoromethyl)phenyl]piperidin-2-one
CID 66618912
5-oxo-N-[3-(2-oxopyrrolidin-1-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 46789600
N-[4-(2-oxopyrrolidin-1-yl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 8716542
1-[3-(trifluoromethyl)phenyl]-1,3-diazinane-2,4-dione
CID 70692250
2-hydroxy-5-[(4S)-2-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-3,4-dihydro-1H-quinolin-4-yl]benzoic acid
CID 95122059
4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-benzo[h]quinoline-2,5,6-trione
CID 162662052

Frequently Asked Questions

What is the IUPAC name of formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one (CID 171339709) is formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one is O=C1CC(c2cccc(C(F)(F)F)c2)c2ccc(N3CCCC3=O)cc2N1.O=CO.
What is the InChIKey of formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is HKVVKXCJKQANBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2.CH2O2/c21-20(22,23)13-4-1-3-12(9-13)16-11-18(26)24-17-10-14(6-7-15(16)17)25-8-2-5-19(25)27;2-1-3/h1,3-4,6-7,9-10,16H,2,5,8,11H2,(H,24,26);1H,(H,2,3).
What are the key properties of formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one?
formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 420.39 g/mol, XLogP of 4.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;7-(2-oxopyrrolidin-1-yl)-4-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 171339709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).