4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

C26H20F3N3O5 — CID 164613948

IUPAC4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc3nc(C(=O)NCc4cccc(C(F)(F)F)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H20F3N3O5/c27-26(28,29)19-5-1-3-16(11-19)12-30-24(34)22-31-20-6-2-4-18(21(20)23(33)32-22)14-37-13-15-7-9-17(10-8-15)25(35)36/h1-11H,12-14H2,(H,30,34)(H,35,36)(H,31,32,33)
InChIKeyZZYLFJOBEFJFSA-UHFFFAOYSA-N
MW511.46 g/mol
LogP4.29
Rot. Bonds8

About 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid

4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (PubChem CID 164613948) has the molecular formula C26H20F3N3O5 and a molecular weight of 511.46 g/mol. Its IUPAC name is 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
PubChem CID164613948
Molecular FormulaC26H20F3N3O5
Molecular Weight511.46 g/mol
Exact Mass511.14
IUPAC Name4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
SMILESO=C(O)c1ccc(COCc2cccc3nc(C(=O)NCc4cccc(C(F)(F)F)c4)[nH]c(=O)c23)cc1
InChIInChI=1S/C26H20F3N3O5/c27-26(28,29)19-5-1-3-16(11-19)12-30-24(34)22-31-20-6-2-4-18(21(20)23(33)32-22)14-37-13-15-7-9-17(10-8-15)25(35)36/h1-11H,12-14H2,(H,30,34)(H,35,36)(H,31,32,33)
InChIKeyZZYLFJOBEFJFSA-UHFFFAOYSA-N
XLogP4.29
TPSA121.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.46
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid with MolForge

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Related Compounds

4-[[2-[(3-methoxyphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 135982360
Sdccgsbi-0661687.P001
CID 135400001
Antimalarial agent 2
CID 162640602
4-[[2-[(4-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609489
4-[[8-chloro-2-[(3-ethylphenyl)methylcarbamoyl]-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609522
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-8-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609790
5-[(4-carbamoylphenyl)methoxymethyl]-N-[(3-ethylphenyl)methyl]-4-oxo-3H-quinazoline-2-carboxamide
CID 164620712
4-[[2-(benzylcarbamoyl)-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164623099
4-oxo-6-[3-(trifluoromethyl)phenyl]-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide
CID 162648588
6-(3-fluorophenyl)-4-oxo-N-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-3H-quinazoline-7-carboxamide
CID 162650425
Methyl 2-[6-(3-fluorophenyl)-4-oxo-7-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethylcarbamoyl]quinazolin-3-yl]acetate
CID 162673473
4-[[2-[(3-ethylphenyl)methylcarbamoyl]-6-fluoro-4-oxo-3H-quinazolin-5-yl]methoxymethyl]benzoic acid
CID 164609598

Frequently Asked Questions

What is the IUPAC name of 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The IUPAC name of 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid (CID 164613948) is 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid.
What is the SMILES notation for 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The canonical SMILES for 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is O=C(O)c1ccc(COCc2cccc3nc(C(=O)NCc4cccc(C(F)(F)F)c4)[nH]c(=O)c23)cc1.
What is the InChIKey of 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
The InChIKey is ZZYLFJOBEFJFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N3O5/c27-26(28,29)19-5-1-3-16(11-19)12-30-24(34)22-31-20-6-2-4-18(21(20)23(33)32-22)14-37-13-15-7-9-17(10-8-15)25(35)36/h1-11H,12-14H2,(H,30,34)(H,35,36)(H,31,32,33).
What are the key properties of 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid?
4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid has a molecular weight of 511.46 g/mol, XLogP of 4.29, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-oxo-2-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-3H-quinazolin-5-yl]methoxymethyl]benzoic acid is sourced from PubChem (CID 164613948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).