N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide

C24H19F3N6O2 — CID 163183497

IUPACN-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide
SMILESCNC(=O)c1nc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2n1
InChIInChI=1S/C24H19F3N6O2/c1-28-22(34)21-32-19-8-3-2-7-18(19)20(33-21)29-15-9-11-16(12-10-15)30-23(35)31-17-6-4-5-14(13-17)24(25,26)27/h2-13H,1H3,(H,28,34)(H,29,32,33)(H2,30,31,35)
InChIKeyWYRDCQCFFPDLMM-UHFFFAOYSA-N
MW480.45 g/mol
LogP5.40
Rot. Bonds5

About N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide

N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide (PubChem CID 163183497) has the molecular formula C24H19F3N6O2 and a molecular weight of 480.45 g/mol. Its IUPAC name is N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide
PubChem CID163183497
Molecular FormulaC24H19F3N6O2
Molecular Weight480.45 g/mol
Exact Mass480.15
IUPAC NameN-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide
SMILESCNC(=O)c1nc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2n1
InChIInChI=1S/C24H19F3N6O2/c1-28-22(34)21-32-19-8-3-2-7-18(19)20(33-21)29-15-9-11-16(12-10-15)30-23(35)31-17-6-4-5-14(13-17)24(25,26)27/h2-13H,1H3,(H,28,34)(H,29,32,33)(H2,30,31,35)
InChIKeyWYRDCQCFFPDLMM-UHFFFAOYSA-N
XLogP5.40
TPSA108.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.45
LogP ≤ 55.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-chloroanilino)-N-[3-(trifluoromethyl)phenyl]quinazoline-2-carboxamide
CID 22334924
1-[4-[(4-oxo-3H-phthalazin-1-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 162514679
1-[4-[(4-methoxyacridin-9-yl)amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 127037355
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
4-(4-chloroanilino)-N-(3-chlorophenyl)quinazoline-2-carboxamide
CID 20966031
ethyl 4-[4-(trifluoromethyl)anilino]quinazoline-2-carboxylate
CID 6615271
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
2-propan-2-yl-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 110434800
1-isoquinolin-1-yl-3-[3-(trifluoromethyl)phenyl]urea
CID 56696689
4-(4-chloroanilino)-N-(4-fluorophenyl)quinazoline-2-carboxamide
CID 20966030
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
1-[4-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122325657

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide?
The IUPAC name of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide (CID 163183497) is N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide.
What is the SMILES notation for N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide?
The canonical SMILES for N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide is CNC(=O)c1nc(Nc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)c2ccccc2n1.
What is the InChIKey of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide?
The InChIKey is WYRDCQCFFPDLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N6O2/c1-28-22(34)21-32-19-8-3-2-7-18(19)20(33-21)29-15-9-11-16(12-10-15)30-23(35)31-17-6-4-5-14(13-17)24(25,26)27/h2-13H,1H3,(H,28,34)(H,29,32,33)(H2,30,31,35).
What are the key properties of N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide?
N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide has a molecular weight of 480.45 g/mol, XLogP of 5.40, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]anilino]quinazoline-2-carboxamide is sourced from PubChem (CID 163183497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).