1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid

C25H19F3N4O5 — CID 174524971

IUPAC1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N1CNC(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H19F3N4O5/c1-13-5-7-17(30-21(33)14-3-2-4-16(9-14)25(26,27)28)11-19(13)31-24(37)32-12-29-22(34)18-10-15(23(35)36)6-8-20(18)32/h2-11H,12H2,1H3,(H,29,34)(H,30,33)(H,31,37)(H,35,36)
InChIKeyFAUAENCQDRSSCP-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.70
Rot. Bonds4

About 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid

1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid (PubChem CID 174524971) has the molecular formula C25H19F3N4O5 and a molecular weight of 512.44 g/mol. Its IUPAC name is 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid.

Molecular Properties

Compound Name1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid
PubChem CID174524971
Molecular FormulaC25H19F3N4O5
Molecular Weight512.44 g/mol
Exact Mass512.13
IUPAC Name1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N1CNC(=O)c2cc(C(=O)O)ccc21
InChIInChI=1S/C25H19F3N4O5/c1-13-5-7-17(30-21(33)14-3-2-4-16(9-14)25(26,27)28)11-19(13)31-24(37)32-12-29-22(34)18-10-15(23(35)36)6-8-20(18)32/h2-11H,12H2,1H3,(H,29,34)(H,30,33)(H,31,37)(H,35,36)
InChIKeyFAUAENCQDRSSCP-UHFFFAOYSA-N
XLogP4.70
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid?
The IUPAC name of 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid (CID 174524971) is 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid.
What is the SMILES notation for 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid?
The canonical SMILES for 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)N1CNC(=O)c2cc(C(=O)O)ccc21.
What is the InChIKey of 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid?
The InChIKey is FAUAENCQDRSSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N4O5/c1-13-5-7-17(30-21(33)14-3-2-4-16(9-14)25(26,27)28)11-19(13)31-24(37)32-12-29-22(34)18-10-15(23(35)36)6-8-20(18)32/h2-11H,12H2,1H3,(H,29,34)(H,30,33)(H,31,37)(H,35,36).
What are the key properties of 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid?
1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid has a molecular weight of 512.44 g/mol, XLogP of 4.70, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]carbamoyl]-4-oxo-2,3-dihydroquinazoline-6-carboxylic acid is sourced from PubChem (CID 174524971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).