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

C27H24ClF3N4O2 — CID 12993540

IUPAC2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2N=C(N2CCN(c3cccc(Cl)c3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24ClF3N4O2/c28-19-6-4-7-20(16-19)33-11-13-34(14-12-33)26-32-23-10-2-1-9-22(23)24(17-25(36)37)35(26)21-8-3-5-18(15-21)27(29,30)31/h1-10,15-16,24H,11-14,17H2,(H,36,37)
InChIKeyLDGDAFBTPPZYGJ-UHFFFAOYSA-N
MW528.96 g/mol
LogP6.20
Rot. Bonds4

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

2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 12993540) has the molecular formula C27H24ClF3N4O2 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID12993540
Molecular FormulaC27H24ClF3N4O2
Molecular Weight528.96 g/mol
Exact Mass528.15
IUPAC Name2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2ccccc2N=C(N2CCN(c3cccc(Cl)c3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H24ClF3N4O2/c28-19-6-4-7-20(16-19)33-11-13-34(14-12-33)26-32-23-10-2-1-9-22(23)24(17-25(36)37)35(26)21-8-3-5-18(15-21)27(29,30)31/h1-10,15-16,24H,11-14,17H2,(H,36,37)
InChIKeyLDGDAFBTPPZYGJ-UHFFFAOYSA-N
XLogP6.20
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 56.20
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
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-[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-(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
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-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545
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
2-[(4R)-6-chloro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methyl-5-(trifluoromethyl)phenyl]-4H-thieno[3,2-d]pyrimidin-4-yl]acetic acid
CID 159174533
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 12993540) is 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is O=C(O)CC1c2ccccc2N=C(N2CCN(c3cccc(Cl)c3)CC2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is LDGDAFBTPPZYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O2/c28-19-6-4-7-20(16-19)33-11-13-34(14-12-33)26-32-23-10-2-1-9-22(23)24(17-25(36)37)35(26)21-8-3-5-18(15-21)27(29,30)31/h1-10,15-16,24H,11-14,17H2,(H,36,37).
What are the key properties of 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 528.96 g/mol, XLogP of 6.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 12993540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).