4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid

C28H24F4N4O4 — CID 18444409

IUPAC4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
SMILESO=C(O)CC1c2ccc(C(=O)O)cc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H24F4N4O4/c29-19-5-7-20(8-6-19)34-10-12-35(13-11-34)27-33-23-14-17(26(39)40)4-9-22(23)24(16-25(37)38)36(27)21-3-1-2-18(15-21)28(30,31)32/h1-9,14-15,24H,10-13,16H2,(H,37,38)(H,39,40)
InChIKeyIMQOPJSHSZDCFB-UHFFFAOYSA-N
MW556.52 g/mol
LogP5.39
Rot. Bonds5

About 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid

4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid (PubChem CID 18444409) has the molecular formula C28H24F4N4O4 and a molecular weight of 556.52 g/mol. Its IUPAC name is 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid.

Molecular Properties

Compound Name4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
PubChem CID18444409
Molecular FormulaC28H24F4N4O4
Molecular Weight556.52 g/mol
Exact Mass556.17
IUPAC Name4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid
SMILESO=C(O)CC1c2ccc(C(=O)O)cc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H24F4N4O4/c29-19-5-7-20(8-6-19)34-10-12-35(13-11-34)27-33-23-14-17(26(39)40)4-9-22(23)24(16-25(37)38)36(27)21-3-1-2-18(15-21)28(30,31)32/h1-9,14-15,24H,10-13,16H2,(H,37,38)(H,39,40)
InChIKeyIMQOPJSHSZDCFB-UHFFFAOYSA-N
XLogP5.39
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.52
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-(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
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-[4-(4-fluorophenyl)phenyl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 10391992
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-[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 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid?
The IUPAC name of 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid (CID 18444409) is 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid.
What is the SMILES notation for 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid?
The canonical SMILES for 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid is O=C(O)CC1c2ccc(C(=O)O)cc2N=C(N2CCN(c3ccc(F)cc3)CC2)N1c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid?
The InChIKey is IMQOPJSHSZDCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O4/c29-19-5-7-20(8-6-19)34-10-12-35(13-11-34)27-33-23-14-17(26(39)40)4-9-22(23)24(16-25(37)38)36(27)21-3-1-2-18(15-21)28(30,31)32/h1-9,14-15,24H,10-13,16H2,(H,37,38)(H,39,40).
What are the key properties of 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid?
4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid has a molecular weight of 556.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(carboxymethyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]-4H-quinazoline-7-carboxylic acid is sourced from PubChem (CID 18444409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).