2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol

C19H14ClF5N4O — CID 137082267

IUPAC2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
SMILESOc1cccc(F)c1-c1c(Cl)cc2c(N3CCNCC3)nc(C(F)(F)F)nc2c1F
InChIInChI=1S/C19H14ClF5N4O/c20-10-8-9-16(15(22)13(10)14-11(21)2-1-3-12(14)30)27-18(19(23,24)25)28-17(9)29-6-4-26-5-7-29/h1-3,8,26,30H,4-7H2
InChIKeyWGDHVMQNJVTVED-UHFFFAOYSA-N
MW444.79 g/mol
LogP4.36
Rot. Bonds2

About 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol

2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol (PubChem CID 137082267) has the molecular formula C19H14ClF5N4O and a molecular weight of 444.79 g/mol. Its IUPAC name is 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol.

Molecular Properties

Compound Name2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
PubChem CID137082267
Molecular FormulaC19H14ClF5N4O
Molecular Weight444.79 g/mol
Exact Mass444.08
IUPAC Name2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol
SMILESOc1cccc(F)c1-c1c(Cl)cc2c(N3CCNCC3)nc(C(F)(F)F)nc2c1F
InChIInChI=1S/C19H14ClF5N4O/c20-10-8-9-16(15(22)13(10)14-11(21)2-1-3-12(14)30)27-18(19(23,24)25)28-17(9)29-6-4-26-5-7-29/h1-3,8,26,30H,4-7H2
InChIKeyWGDHVMQNJVTVED-UHFFFAOYSA-N
XLogP4.36
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.79
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[6-chloro-8-fluoro-2-[[methyl(pyrimidin-2-ylmethyl)amino]methyl]-4-piperazin-1-ylquinazolin-7-yl]-3-fluorophenol
CID 137252398
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-piperidin-1-ylquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 137082454
1-[4-[6-chloro-2-ethyl-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one
CID 167290413
2-[6-chloro-8-fluoro-4-(2-methylpiperazin-1-yl)-2-(2-pyrimidin-2-ylethoxy)quinazolin-7-yl]-3-fluorophenol
CID 145378206
methyl 3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-piperidin-1-ylquinazolin-2-yl]amino]propanoate
CID 158107132
[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]-(1H-imidazol-2-yl)methanone
CID 137181506
tert-butyl 4-[6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 178152551
2-[4-(4-buta-1,3-dien-2-ylpiperazin-1-yl)-6-chloro-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 137218457
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
3-[[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propanoic acid
CID 139578890
tert-butyl-[2-(6-chloro-8-fluoro-4-piperazin-1-ylquinazolin-7-yl)-3-fluorophenoxy]-diphenylsilane
CID 178153097
2-[6-chloro-4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol
CID 157251670

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol?
The IUPAC name of 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol (CID 137082267) is 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol.
What is the SMILES notation for 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol?
The canonical SMILES for 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol is Oc1cccc(F)c1-c1c(Cl)cc2c(N3CCNCC3)nc(C(F)(F)F)nc2c1F.
What is the InChIKey of 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol?
The InChIKey is WGDHVMQNJVTVED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF5N4O/c20-10-8-9-16(15(22)13(10)14-11(21)2-1-3-12(14)30)27-18(19(23,24)25)28-17(9)29-6-4-26-5-7-29/h1-3,8,26,30H,4-7H2.
What are the key properties of 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol?
2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol has a molecular weight of 444.79 g/mol, XLogP of 4.36, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-8-fluoro-4-piperazin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol is sourced from PubChem (CID 137082267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).