3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide

C26H22F3N3O3 — CID 118289779

IUPAC3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide
SMILESCC(NC(=O)c1c(O)c(=O)n(C)c2ccccc12)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F3N3O3/c1-15(30-24(34)22-20-8-3-4-9-21(20)32(2)25(35)23(22)33)16-6-5-7-19(14-16)31-18-12-10-17(11-13-18)26(27,28)29/h3-15,31,33H,1-2H3,(H,30,34)
InChIKeyVTBINWYGTYVYGX-UHFFFAOYSA-N
MW481.47 g/mol
LogP5.50
Rot. Bonds5

About 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide

3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide (PubChem CID 118289779) has the molecular formula C26H22F3N3O3 and a molecular weight of 481.47 g/mol. Its IUPAC name is 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide.

Molecular Properties

Compound Name3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide
PubChem CID118289779
Molecular FormulaC26H22F3N3O3
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide
SMILESCC(NC(=O)c1c(O)c(=O)n(C)c2ccccc12)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C26H22F3N3O3/c1-15(30-24(34)22-20-8-3-4-9-21(20)32(2)25(35)23(22)33)16-6-5-7-19(14-16)31-18-12-10-17(11-13-18)26(27,28)29/h3-15,31,33H,1-2H3,(H,30,34)
InChIKeyVTBINWYGTYVYGX-UHFFFAOYSA-N
XLogP5.50
TPSA83.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.47
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?
The IUPAC name of 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide (CID 118289779) is 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide.
What is the SMILES notation for 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?
The canonical SMILES for 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide is CC(NC(=O)c1c(O)c(=O)n(C)c2ccccc12)c1cccc(Nc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?
The InChIKey is VTBINWYGTYVYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3/c1-15(30-24(34)22-20-8-3-4-9-21(20)32(2)25(35)23(22)33)16-6-5-7-19(14-16)31-18-12-10-17(11-13-18)26(27,28)29/h3-15,31,33H,1-2H3,(H,30,34).
What are the key properties of 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide?
3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide has a molecular weight of 481.47 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-1-methyl-2-oxo-N-[1-[3-[4-(trifluoromethyl)anilino]phenyl]ethyl]quinoline-4-carboxamide is sourced from PubChem (CID 118289779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).