2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

C29H28F4N4O4 — CID 154356621

IUPAC2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(N2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3OC)CC2)c1
InChIInChI=1S/C29H28F4N4O4/c1-40-19-7-3-6-18(16-19)35-12-14-36(15-13-35)28-34-26-20(8-4-10-22(26)30)24(17-25(38)39)37(28)23-11-5-9-21(27(23)41-2)29(31,32)33/h3-11,16,24H,12-15,17H2,1-2H3,(H,38,39)
InChIKeyDYKBMKQYPSWDLP-UHFFFAOYSA-N
MW572.56 g/mol
LogP5.71
Rot. Bonds6

About 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid

2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (PubChem CID 154356621) has the molecular formula C29H28F4N4O4 and a molecular weight of 572.56 g/mol. Its IUPAC name is 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
PubChem CID154356621
Molecular FormulaC29H28F4N4O4
Molecular Weight572.56 g/mol
Exact Mass572.20
IUPAC Name2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
SMILESCOc1cccc(N2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3OC)CC2)c1
InChIInChI=1S/C29H28F4N4O4/c1-40-19-7-3-6-18(16-19)35-12-14-36(15-13-35)28-34-26-20(8-4-10-22(26)30)24(17-25(38)39)37(28)23-11-5-9-21(27(23)41-2)29(31,32)33/h3-11,16,24H,12-15,17H2,1-2H3,(H,38,39)
InChIKeyDYKBMKQYPSWDLP-UHFFFAOYSA-N
XLogP5.71
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.56
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 175827916
CID 175827916
2-[2,8-bis[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 175675545
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
ethane;methyl 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 145116039
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 87684629
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperidin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 89432830
2-[3-(5-chloro-2-methoxyphenyl)-8-fluoro-2-[4-(4-fluorophenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetic acid
CID 18444431
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
methyl 2-[8-fluoro-3-(2-methoxy-5-methylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-4H-quinazolin-4-yl]acetate
CID 58824046
2-[2-[4-(2,5-difluorophenyl)piperazin-1-yl]-8-fluoro-3-(2-methoxy-5-methylphenyl)-4H-quinazolin-4-yl]acetic acid
CID 58824007
2-[(4S)-8-fluoro-2-[(3R)-4-(2-methoxy-4-pyridinyl)-3-methylpiperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid
CID 176755766
(2S,3S)-2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid;ethyl acetate;methyl 2-[(4S)-8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetate
CID 156594230

Frequently Asked Questions

What is the IUPAC name of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The IUPAC name of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid (CID 154356621) is 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid.
What is the SMILES notation for 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The canonical SMILES for 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is COc1cccc(N2CCN(C3=Nc4c(F)cccc4C(CC(=O)O)N3c3cccc(C(F)(F)F)c3OC)CC2)c1.
What is the InChIKey of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
The InChIKey is DYKBMKQYPSWDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O4/c1-40-19-7-3-6-18(16-19)35-12-14-36(15-13-35)28-34-26-20(8-4-10-22(26)30)24(17-25(38)39)37(28)23-11-5-9-21(27(23)41-2)29(31,32)33/h3-11,16,24H,12-15,17H2,1-2H3,(H,38,39).
What are the key properties of 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid?
2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid has a molecular weight of 572.56 g/mol, XLogP of 5.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-fluoro-2-[4-(3-methoxyphenyl)piperazin-1-yl]-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4H-quinazolin-4-yl]acetic acid is sourced from PubChem (CID 154356621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).