2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C27H22F6N4O2 — CID 58824043

IUPAC2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2cc(F)c(F)cc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c28-17-4-6-18(7-5-17)35-8-10-36(11-9-35)26-34-23-14-22(30)21(29)13-20(23)24(15-25(38)39)37(26)19-3-1-2-16(12-19)27(31,32)33/h1-7,12-14,24H,8-11,15H2,(H,38,39)
InChIKeyLADSNXMPLDUUTE-UHFFFAOYSA-N
MW548.49 g/mol
LogP5.97
Rot. Bonds4

About 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 58824043) has the molecular formula C27H22F6N4O2 and a molecular weight of 548.49 g/mol. Its IUPAC name is 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID58824043
Molecular FormulaC27H22F6N4O2
Molecular Weight548.49 g/mol
Exact Mass548.16
IUPAC Name2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESO=C(O)CC1c2cc(F)c(F)cc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H22F6N4O2/c28-17-4-6-18(7-5-17)35-8-10-36(11-9-35)26-34-23-14-22(30)21(29)13-20(23)24(15-25(38)39)37(26)19-3-1-2-16(12-19)27(31,32)33/h1-7,12-14,24H,8-11,15H2,(H,38,39)
InChIKeyLADSNXMPLDUUTE-UHFFFAOYSA-N
XLogP5.97
TPSA59.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-fluoro-2-[4-(3-methylphenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 58824109
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993535
2-[2-[4-(3-chlorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 12993540
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
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-[(4S)-8-fluoro-3-[2-methoxy-5-(trifluoromethyl)phenyl]-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 122646419
CID 175827916
CID 175827916

Frequently Asked Questions

What is the IUPAC name of 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 58824043) is 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is O=C(O)CC1c2cc(F)c(F)cc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is LADSNXMPLDUUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N4O2/c28-17-4-6-18(7-5-17)35-8-10-36(11-9-35)26-34-23-14-22(30)21(29)13-20(23)24(15-25(38)39)37(26)19-3-1-2-16(12-19)27(31,32)33/h1-7,12-14,24H,8-11,15H2,(H,38,39).
What are the key properties of 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 548.49 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6,7-difluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 58824043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).