4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide

C22H14ClF3N4O — CID 22334924

IUPAC4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C22H14ClF3N4O/c23-14-8-10-15(11-9-14)27-19-17-6-1-2-7-18(17)29-20(30-19)21(31)28-16-5-3-4-13(12-16)22(24,25)26/h1-12H,(H,28,31)(H,27,29,30)
InChIKeyUITIRUVUYBOTFP-UHFFFAOYSA-N
MW442.83 g/mol
LogP6.30
Rot. Bonds4

About 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide

4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide (PubChem CID 22334924) has the molecular formula C22H14ClF3N4O and a molecular weight of 442.83 g/mol. Its IUPAC name is 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide.

Molecular Properties

Compound Name4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide
PubChem CID22334924
Molecular FormulaC22H14ClF3N4O
Molecular Weight442.83 g/mol
Exact Mass442.08
IUPAC Name4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(Cl)cc2)c2ccccc2n1
InChIInChI=1S/C22H14ClF3N4O/c23-14-8-10-15(11-9-14)27-19-17-6-1-2-7-18(17)29-20(30-19)21(31)28-16-5-3-4-13(12-16)22(24,25)26/h1-12H,(H,28,31)(H,27,29,30)
InChIKeyUITIRUVUYBOTFP-UHFFFAOYSA-N
XLogP6.30
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-chloroanilino)-N-(3-chlorophenyl)quinazoline-2-carboxamide
CID 20966031
N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide
CID 163183497
4-(4-chloroanilino)-N-(4-fluorophenyl)quinazoline-2-carboxamide
CID 20966030
2-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 109268891
chlorobenzene;[3-(trifluoromethyl)phenyl]carbamic acid
CID 174624155
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
4-chloro-2-fluoro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 26274156
2-chloro-N-[4-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 22692746
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434800
5-anilino-N-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
CID 109289576
N-(4-chlorophenyl)-5-[3-(trifluoromethyl)anilino]pyrazine-2-carboxamide
CID 109292840

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide?
The IUPAC name of 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide (CID 22334924) is 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide.
What is the SMILES notation for 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide?
The canonical SMILES for 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)c1nc(Nc2ccc(Cl)cc2)c2ccccc2n1.
What is the InChIKey of 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide?
The InChIKey is UITIRUVUYBOTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O/c23-14-8-10-15(11-9-14)27-19-17-6-1-2-7-18(17)29-20(30-19)21(31)28-16-5-3-4-13(12-16)22(24,25)26/h1-12H,(H,28,31)(H,27,29,30).
What are the key properties of 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide?
4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide has a molecular weight of 442.83 g/mol, XLogP of 6.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide is sourced from PubChem (CID 22334924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).