2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C27H23F5N4O2 — CID 12993535

IUPAC2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H23F5N4O2/c28-18-6-8-19(9-7-18)34-11-13-35(14-12-34)26-33-22-4-2-1-3-20(22)23(16-25(37)38)36(26)24-15-17(27(30,31)32)5-10-21(24)29/h1-10,15,23H,11-14,16H2,(H,37,38)
InChIKeyVUPYGLQZRCJXHT-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.83
Rot. Bonds4

About 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 12993535) has the molecular formula C27H23F5N4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID12993535
Molecular FormulaC27H23F5N4O2
Molecular Weight530.50 g/mol
Exact Mass530.17
IUPAC Name2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C27H23F5N4O2/c28-18-6-8-19(9-7-18)34-11-13-35(14-12-34)26-33-22-4-2-1-3-20(22)23(16-25(37)38)36(26)24-15-17(27(30,31)32)5-10-21(24)29/h1-10,15,23H,11-14,16H2,(H,37,38)
InChIKeyVUPYGLQZRCJXHT-UHFFFAOYSA-N
XLogP5.83
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 18444406
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-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993540
2-[2-[4-(3,4-difluorophenyl)piperazin-1-yl]-8-fluoro-3-[2-methylsulfanyl-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824056
2-[6-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
2-[(4R)-2-[4-(4-fluoro-3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
CID 142284616
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-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
CID 175827916
CID 175827916
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid
CID 11576765
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 12993535) is 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is O=C(O)CC1c2ccccc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is VUPYGLQZRCJXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O2/c28-18-6-8-19(9-7-18)34-11-13-35(14-12-34)26-33-22-4-2-1-3-20(22)23(16-25(37)38)36(26)24-15-17(27(30,31)32)5-10-21(24)29/h1-10,15,23H,11-14,16H2,(H,37,38).
What are the key properties of 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 530.50 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 12993535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).