4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

C21H20ClF3N4O2 — CID 21003432

IUPAC4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
SMILESCOc1cc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2cc1OC
InChIInChI=1S/C21H20ClF3N4O2/c1-30-17-11-15-16(12-18(17)31-2)26-20(21(23,24)25)27-19(15)29-8-6-28(7-9-29)14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2,1-2H3
InChIKeyVFYGQJQWTOBMMY-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.65
Rot. Bonds4

About 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline

4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline (PubChem CID 21003432) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
PubChem CID21003432
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Name4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
SMILESCOc1cc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2cc1OC
InChIInChI=1S/C21H20ClF3N4O2/c1-30-17-11-15-16(12-18(17)31-2)26-20(21(23,24)25)27-19(15)29-8-6-28(7-9-29)14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2,1-2H3
InChIKeyVFYGQJQWTOBMMY-UHFFFAOYSA-N
XLogP4.65
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline with MolForge

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Related Compounds

1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone
CID 67105687
1-(3-chloro-4-methoxyphenyl)-4-(3-chlorophenyl)piperazine
CID 110452715
N-[1-(3-chlorophenyl)piperidin-4-yl]-6,7-dimethoxy-2,3-dihydro-1H-cyclopenta[b]quinolin-9-amine
CID 153164660
3-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-6,7-dimethoxyquinazolin-4-one
CID 29135161
2-benzyl-4-[4-(4-fluorophenyl)piperazin-1-yl]-6,7-dimethoxyquinazoline
CID 171988162
1-(3-chlorophenyl)-4-(trifluoromethyl)piperazine
CID 174396621
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2,3-dimethoxyphenyl)pyrazine
CID 6482826
7-methoxy-4-(4-methylpiperazin-4-ium-1-yl)-2-(trifluoromethyl)quinazoline
CID 7749311
2-chloro-4-[4-(3-chlorophenyl)piperazin-1-yl]-5-methylpyrimidine
CID 79075282
1-(3-chlorophenyl)-4-(4-methoxy-2,3-dimethylphenyl)sulfonylpiperazine
CID 34117775
[4-(6,7-dimethoxy-2-pyridin-3-ylquinazolin-4-yl)piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 171988085
2-benzyl-6,7-dimethoxy-4-[4-(2-methoxyphenyl)piperazin-1-yl]quinazoline
CID 53245615

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline (CID 21003432) is 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline is COc1cc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2cc1OC.
What is the InChIKey of 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline?
The InChIKey is VFYGQJQWTOBMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-30-17-11-15-16(12-18(17)31-2)26-20(21(23,24)25)27-19(15)29-8-6-28(7-9-29)14-5-3-4-13(22)10-14/h3-5,10-12H,6-9H2,1-2H3.
What are the key properties of 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline?
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline has a molecular weight of 452.86 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline is sourced from PubChem (CID 21003432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).