2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C29H19F5N2O2 — CID 10391992

IUPAC2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H19F5N2O2/c30-21-13-11-18(12-14-21)17-7-9-19(10-8-17)28-35-27-23(5-2-6-24(27)31)25(16-26(37)38)36(28)22-4-1-3-20(15-22)29(32,33)34/h1-15,25H,16H2,(H,37,38)
InChIKeyQFWDSOWPJBDRCC-UHFFFAOYSA-N
MW522.47 g/mol
LogP7.76
Rot. Bonds5

About 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 10391992) has the molecular formula C29H19F5N2O2 and a molecular weight of 522.47 g/mol. Its IUPAC name is 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID10391992
Molecular FormulaC29H19F5N2O2
Molecular Weight522.47 g/mol
Exact Mass522.14
IUPAC Name2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C29H19F5N2O2/c30-21-13-11-18(12-14-21)17-7-9-19(10-8-17)28-35-27-23(5-2-6-24(27)31)25(16-26(37)38)36(28)22-4-1-3-20(15-22)29(32,33)34/h1-15,25H,16H2,(H,37,38)
InChIKeyQFWDSOWPJBDRCC-UHFFFAOYSA-N
XLogP7.76
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.47
LogP ≤ 57.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[8-fluoro-6-methyl-2-[4-(3-methylphenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730639
2-[8-fluoro-2-[2-fluoro-4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]propanoic acid
CID 87544211
2-[8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58730647
methyl 2-[8-fluoro-2-(2-fluoro-3-methyl-4-phenylphenyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 142891408
2-[8-fluoro-2-(8-fluoro-3,4,10,10a-tetrahydro-1H-pyrazino[1,2-a]indol-2-yl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58941067
4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
CID 18444409
2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824043
2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 18444406
methyl 2-[3-(5-tert-butyl-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 58730670
2-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
CID 175827916
CID 175827916

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 10391992) is 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is O=C(O)CC1c2cccc(F)c2N=C(c2ccc(-c3ccc(F)cc3)cc2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is QFWDSOWPJBDRCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F5N2O2/c30-21-13-11-18(12-14-21)17-7-9-19(10-8-17)28-35-27-23(5-2-6-24(27)31)25(16-26(37)38)36(28)22-4-1-3-20(15-22)29(32,33)34/h1-15,25H,16H2,(H,37,38).
What are the key properties of 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 522.47 g/mol, XLogP of 7.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 10391992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).