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

C24H16ClF3N4O3 — CID 140638526

IUPAC4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N4O3/c25-19-8-7-14(10-18(19)24(26,27)28)22(33)32-15-4-1-3-13(9-15)11-29-21-16-5-2-6-17(23(34)35)20(16)30-12-31-21/h1-10,12H,11H2,(H,32,33)(H,34,35)(H,29,30,31)
InChIKeyVCNJNCWKVMFTLX-UHFFFAOYSA-N
MW500.86 g/mol
LogP5.86
Rot. Bonds6

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

4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid (PubChem CID 140638526) has the molecular formula C24H16ClF3N4O3 and a molecular weight of 500.86 g/mol. Its IUPAC name is 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid.

Molecular Properties

Compound Name4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
PubChem CID140638526
Molecular FormulaC24H16ClF3N4O3
Molecular Weight500.86 g/mol
Exact Mass500.09
IUPAC Name4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid
SMILESO=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C24H16ClF3N4O3/c25-19-8-7-14(10-18(19)24(26,27)28)22(33)32-15-4-1-3-13(9-15)11-29-21-16-5-2-6-17(23(34)35)20(16)30-12-31-21/h1-10,12H,11H2,(H,32,33)(H,34,35)(H,29,30,31)
InChIKeyVCNJNCWKVMFTLX-UHFFFAOYSA-N
XLogP5.86
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.86
LogP ≤ 55.86
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-carboxylic acid?
The IUPAC name of 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid (CID 140638526) is 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid.
What is the SMILES notation for 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The canonical SMILES for 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid is O=C(Nc1cccc(CNc2ncnc3c(C(=O)O)cccc23)c1)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
The InChIKey is VCNJNCWKVMFTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF3N4O3/c25-19-8-7-14(10-18(19)24(26,27)28)22(33)32-15-4-1-3-13(9-15)11-29-21-16-5-2-6-17(23(34)35)20(16)30-12-31-21/h1-10,12H,11H2,(H,32,33)(H,34,35)(H,29,30,31).
What are the key properties of 4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid?
4-[[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]quinazoline-8-carboxylic acid has a molecular weight of 500.86 g/mol, XLogP of 5.86, 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-carboxylic acid is sourced from PubChem (CID 140638526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).