4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C24H17ClF3N5O2 — CID 66763524

IUPAC4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncnc12
InChIInChI=1S/C24H17ClF3N5O2/c25-19-8-7-14(10-18(19)24(26,27)28)23(35)33-15-4-1-3-13(9-15)11-30-22-17-6-2-5-16(21(29)34)20(17)31-12-32-22/h1-10,12H,11H2,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyCFSJJIBVJMSQIL-UHFFFAOYSA-N
MW499.88 g/mol
LogP5.27
Rot. Bonds6

About 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66763524) has the molecular formula C24H17ClF3N5O2 and a molecular weight of 499.88 g/mol. Its IUPAC name is 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66763524
Molecular FormulaC24H17ClF3N5O2
Molecular Weight499.88 g/mol
Exact Mass499.10
IUPAC Name4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncnc12
InChIInChI=1S/C24H17ClF3N5O2/c25-19-8-7-14(10-18(19)24(26,27)28)23(35)33-15-4-1-3-13(9-15)11-30-22-17-6-2-5-16(21(29)34)20(17)31-12-32-22/h1-10,12H,11H2,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyCFSJJIBVJMSQIL-UHFFFAOYSA-N
XLogP5.27
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.88
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66763524) is 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3cccc(NC(=O)c4ccc(Cl)c(C(F)(F)F)c4)c3)ncnc12.
What is the InChIKey of 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is CFSJJIBVJMSQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O2/c25-19-8-7-14(10-18(19)24(26,27)28)23(35)33-15-4-1-3-13(9-15)11-30-22-17-6-2-5-16(21(29)34)20(17)31-12-32-22/h1-10,12H,11H2,(H2,29,34)(H,33,35)(H,30,31,32).
What are the key properties of 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 499.88 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66763524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).