2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C27H23F5N4O2 — CID 18444406

IUPAC2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2cc(F)ccc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F5N4O2/c28-18-4-7-20(8-5-18)34-10-12-35(13-11-34)26-33-23-9-6-19(29)15-22(23)24(16-25(37)38)36(26)21-3-1-2-17(14-21)27(30,31)32/h1-9,14-15,24H,10-13,16H2,(H,37,38)
InChIKeyKAFHTUATBBBVCN-UHFFFAOYSA-N
MW530.50 g/mol
LogP5.83
Rot. Bonds4

About 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 18444406) has the molecular formula C27H23F5N4O2 and a molecular weight of 530.50 g/mol. Its IUPAC name is 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID18444406
Molecular FormulaC27H23F5N4O2
Molecular Weight530.50 g/mol
Exact Mass530.17
IUPAC Name2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2cc(F)ccc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H23F5N4O2/c28-18-4-7-20(8-5-18)34-10-12-35(13-11-34)26-33-23-9-6-19(29)15-22(23)24(16-25(37)38)36(26)21-3-1-2-17(14-21)27(30,31)32/h1-9,14-15,24H,10-13,16H2,(H,37,38)
InChIKeyKAFHTUATBBBVCN-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-[6,7-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-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
CID 18444409
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993540
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993535
methyl 2-[4-(4-fluorophenyl)piperazin-1-yl]-4-(2-oxo-2-propan-2-yloxyethyl)-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-6-carboxylate
CID 142959840
tert-butyl 2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-6-methoxycarbonyloxy-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 69336068
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
3-[6-fluoro-2-methyl-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]prop-1-en-2-amine
CID 134527112
2-[8-fluoro-2-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 10391992
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-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-methoxy-5-methylphenyl)-4H-pyrido[4,3-d]pyrimidin-4-yl]acetic acid
CID 11576765

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 18444406) is 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is O=C(O)CC1c2cc(F)ccc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is KAFHTUATBBBVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N4O2/c28-18-4-7-20(8-5-18)34-10-12-35(13-11-34)26-33-23-9-6-19(29)15-22(23)24(16-25(37)38)36(26)21-3-1-2-17(14-21)27(30,31)32/h1-9,14-15,24H,10-13,16H2,(H,37,38).
What are the key properties of 2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(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-[6-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 18444406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).