2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid

C25H18F3N3O4 — CID 19779320

IUPAC2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)CN(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)24-29-20-8-4-3-7-19(20)22(30-24)31(14-21(32)33)13-15-9-11-16(12-10-15)17-5-1-2-6-18(17)23(34)35/h1-12H,13-14H2,(H,32,33)(H,34,35)
InChIKeyYEWTUGGPRPKSNF-UHFFFAOYSA-N
MW481.43 g/mol
LogP5.11
Rot. Bonds7

About 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid

2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid (PubChem CID 19779320) has the molecular formula C25H18F3N3O4 and a molecular weight of 481.43 g/mol. Its IUPAC name is 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
PubChem CID19779320
Molecular FormulaC25H18F3N3O4
Molecular Weight481.43 g/mol
Exact Mass481.12
IUPAC Name2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)CN(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1nc(C(F)(F)F)nc2ccccc12
InChIInChI=1S/C25H18F3N3O4/c26-25(27,28)24-29-20-8-4-3-7-19(20)22(30-24)31(14-21(32)33)13-15-9-11-16(12-10-15)17-5-1-2-6-18(17)23(34)35/h1-12H,13-14H2,(H,32,33)(H,34,35)
InChIKeyYEWTUGGPRPKSNF-UHFFFAOYSA-N
XLogP5.11
TPSA103.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.43
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid (CID 19779320) is 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid is O=C(O)CN(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1nc(C(F)(F)F)nc2ccccc12.
What is the InChIKey of 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
The InChIKey is YEWTUGGPRPKSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O4/c26-25(27,28)24-29-20-8-4-3-7-19(20)22(30-24)31(14-21(32)33)13-15-9-11-16(12-10-15)17-5-1-2-6-18(17)23(34)35/h1-12H,13-14H2,(H,32,33)(H,34,35).
What are the key properties of 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid?
2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid has a molecular weight of 481.43 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[carboxymethyl-[2-(trifluoromethyl)quinazolin-4-yl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19779320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).