2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one

C53H44F9N5O4 — CID 87697124

IUPAC2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESNC(=O)C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C1CCc2cc(-c3ccc(C(F)(F)F)c(-n4cccc4)c3)ccc2N1.O=C1CCc2cc(C3=CCC(C(F)(F)F)CC3)ccc2N1
InChIInChI=1S/C20H15F3N2O.C17H13F3N2O2.C16H16F3NO/c21-20(22,23)16-6-3-14(12-18(16)25-9-1-2-10-25)13-4-7-17-15(11-13)5-8-19(26)24-17;18-17(19,20)12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(15(21)23)16(24)22-14;17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-4,6-7,9-12H,5,8H2,(H,24,26);1-7,13H,8H2,(H2,21,23)(H,22,24);1,3,7,9,13H,2,4-6,8H2,(H,20,21)
InChIKeyQZXPJRRJTHXTER-UHFFFAOYSA-N
MW985.95 g/mol
LogP12.33
Rot. Bonds5

About 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one

2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 87697124) has the molecular formula C53H44F9N5O4 and a molecular weight of 985.95 g/mol. Its IUPAC name is 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one
PubChem CID87697124
Molecular FormulaC53H44F9N5O4
Molecular Weight985.95 g/mol
Exact Mass985.32
IUPAC Name2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one
SMILESNC(=O)C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C1CCc2cc(-c3ccc(C(F)(F)F)c(-n4cccc4)c3)ccc2N1.O=C1CCc2cc(C3=CCC(C(F)(F)F)CC3)ccc2N1
InChIInChI=1S/C20H15F3N2O.C17H13F3N2O2.C16H16F3NO/c21-20(22,23)16-6-3-14(12-18(16)25-9-1-2-10-25)13-4-7-17-15(11-13)5-8-19(26)24-17;18-17(19,20)12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(15(21)23)16(24)22-14;17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-4,6-7,9-12H,5,8H2,(H,24,26);1-7,13H,8H2,(H2,21,23)(H,22,24);1,3,7,9,13H,2,4-6,8H2,(H,20,21)
InChIKeyQZXPJRRJTHXTER-UHFFFAOYSA-N
XLogP12.33
TPSA135.32 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500985.95
LogP ≤ 512.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one (CID 87697124) is 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one is NC(=O)C1Cc2cc(-c3ccc(C(F)(F)F)cc3)ccc2NC1=O.O=C1CCc2cc(-c3ccc(C(F)(F)F)c(-n4cccc4)c3)ccc2N1.O=C1CCc2cc(C3=CCC(C(F)(F)F)CC3)ccc2N1.
What is the InChIKey of 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is QZXPJRRJTHXTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N2O.C17H13F3N2O2.C16H16F3NO/c21-20(22,23)16-6-3-14(12-18(16)25-9-1-2-10-25)13-4-7-17-15(11-13)5-8-19(26)24-17;18-17(19,20)12-4-1-9(2-5-12)10-3-6-14-11(7-10)8-13(15(21)23)16(24)22-14;17-16(18,19)13-5-1-10(2-6-13)11-3-7-14-12(9-11)4-8-15(21)20-14/h1-4,6-7,9-12H,5,8H2,(H,24,26);1-7,13H,8H2,(H2,21,23)(H,22,24);1,3,7,9,13H,2,4-6,8H2,(H,20,21).
What are the key properties of 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one?
2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 985.95 g/mol, XLogP of 12.33, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinoline-3-carboxamide;6-[3-pyrrol-1-yl-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-quinolin-2-one;6-[4-(trifluoromethyl)cyclohexen-1-yl]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 87697124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).