4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

C24H17F4N5O3 — CID 66762573

IUPAC4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc(F)c(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)ncnc12
InChIInChI=1S/C24H17F4N5O3/c25-18-9-4-13(11-30-22-17-3-1-2-16(21(29)34)20(17)31-12-32-22)10-19(18)33-23(35)14-5-7-15(8-6-14)36-24(26,27)28/h1-10,12H,11H2,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyUQDBHQAEMZNPSQ-UHFFFAOYSA-N
MW499.42 g/mol
LogP4.63
Rot. Bonds7

About 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide

4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (PubChem CID 66762573) has the molecular formula C24H17F4N5O3 and a molecular weight of 499.42 g/mol. Its IUPAC name is 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.

Molecular Properties

Compound Name4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
PubChem CID66762573
Molecular FormulaC24H17F4N5O3
Molecular Weight499.42 g/mol
Exact Mass499.13
IUPAC Name4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide
SMILESNC(=O)c1cccc2c(NCc3ccc(F)c(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)ncnc12
InChIInChI=1S/C24H17F4N5O3/c25-18-9-4-13(11-30-22-17-3-1-2-16(21(29)34)20(17)31-12-32-22)10-19(18)33-23(35)14-5-7-15(8-6-14)36-24(26,27)28/h1-10,12H,11H2,(H2,29,34)(H,33,35)(H,30,31,32)
InChIKeyUQDBHQAEMZNPSQ-UHFFFAOYSA-N
XLogP4.63
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.42
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The IUPAC name of 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide (CID 66762573) is 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide.
What is the SMILES notation for 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The canonical SMILES for 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is NC(=O)c1cccc2c(NCc3ccc(F)c(NC(=O)c4ccc(OC(F)(F)F)cc4)c3)ncnc12.
What is the InChIKey of 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
The InChIKey is UQDBHQAEMZNPSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F4N5O3/c25-18-9-4-13(11-30-22-17-3-1-2-16(21(29)34)20(17)31-12-32-22)10-19(18)33-23(35)14-5-7-15(8-6-14)36-24(26,27)28/h1-10,12H,11H2,(H2,29,34)(H,33,35)(H,30,31,32).
What are the key properties of 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide?
4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide has a molecular weight of 499.42 g/mol, XLogP of 4.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-fluoro-3-[[4-(trifluoromethoxy)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxamide is sourced from PubChem (CID 66762573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).