4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid

C24H16F6N4O2 — CID 57334831

IUPAC4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIInChI=1S/C24H16F6N4O2/c25-23(26,27)15-9-13(10-16(11-15)24(28,29)30)12-31-22-33-19-4-2-1-3-18(19)20(34-22)32-17-7-5-14(6-8-17)21(35)36/h1-11H,12H2,(H,35,36)(H2,31,32,33,34)
InChIKeyMEZCOEOBXVAXBB-UHFFFAOYSA-N
MW506.41 g/mol
LogP6.72
Rot. Bonds6

About 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid

4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid (PubChem CID 57334831) has the molecular formula C24H16F6N4O2 and a molecular weight of 506.41 g/mol. Its IUPAC name is 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid
PubChem CID57334831
Molecular FormulaC24H16F6N4O2
Molecular Weight506.41 g/mol
Exact Mass506.12
IUPAC Name4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc23)cc1
InChIInChI=1S/C24H16F6N4O2/c25-23(26,27)15-9-13(10-16(11-15)24(28,29)30)12-31-22-33-19-4-2-1-3-18(19)20(34-22)32-17-7-5-14(6-8-17)21(35)36/h1-11H,12H2,(H,35,36)(H2,31,32,33,34)
InChIKeyMEZCOEOBXVAXBB-UHFFFAOYSA-N
XLogP6.72
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.41
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid (CID 57334831) is 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nc(NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc23)cc1.
What is the InChIKey of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid?
The InChIKey is MEZCOEOBXVAXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16F6N4O2/c25-23(26,27)15-9-13(10-16(11-15)24(28,29)30)12-31-22-33-19-4-2-1-3-18(19)20(34-22)32-17-7-5-14(6-8-17)21(35)36/h1-11H,12H2,(H,35,36)(H2,31,32,33,34).
What are the key properties of 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid?
4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid has a molecular weight of 506.41 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[3,5-bis(trifluoromethyl)phenyl]methylamino]quinazolin-4-yl]amino]benzoic acid is sourced from PubChem (CID 57334831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).