1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone

C21H18ClF3N4O — CID 67105687

IUPAC1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C21H18ClF3N4O/c1-13(30)14-5-6-18-17(11-14)19(27-20(26-18)21(23,24)25)29-9-7-28(8-10-29)16-4-2-3-15(22)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyFNQSPVZHDAOOEA-UHFFFAOYSA-N
MW434.85 g/mol
LogP4.83
Rot. Bonds3

About 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone

1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone (PubChem CID 67105687) has the molecular formula C21H18ClF3N4O and a molecular weight of 434.85 g/mol. Its IUPAC name is 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone
PubChem CID67105687
Molecular FormulaC21H18ClF3N4O
Molecular Weight434.85 g/mol
Exact Mass434.11
IUPAC Name1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone
SMILESCC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2c1
InChIInChI=1S/C21H18ClF3N4O/c1-13(30)14-5-6-18-17(11-14)19(27-20(26-18)21(23,24)25)29-9-7-28(8-10-29)16-4-2-3-15(22)12-16/h2-6,11-12H,7-10H2,1H3
InChIKeyFNQSPVZHDAOOEA-UHFFFAOYSA-N
XLogP4.83
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-morpholin-4-yl-2-(trifluoromethyl)quinazolin-6-yl]ethanone
CID 67105711
4-[4-(3-chlorophenyl)piperazin-1-yl]-6,7-dimethoxy-2-(trifluoromethyl)quinazoline
CID 21003432
1-[4-[4-[6-chloro-2-(2-phenylethyl)quinazolin-4-yl]piperazin-1-yl]phenyl]ethanone
CID 4688099
1-[3-chloro-5-[4-(3-chlorophenyl)piperazin-1-yl]phenyl]ethanone
CID 110453059
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]benzoic acid
CID 751483
2-[4-(3-chlorophenyl)piperazin-1-yl]-6-(2-methylpropanoylamino)quinoline-4-carboxylic acid;trihydrochloride
CID 146058155
N-[3-[4-(3-chlorobenzoyl)piperazin-1-yl]phenyl]acetamide
CID 113078232
4-(3-acetylphenyl)-N-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 113114133
1-[6-methyl-2-(trifluoromethyl)quinazolin-4-yl]piperidine-4-carboxamide
CID 21003576
1-(3-chlorophenyl)-4-(trifluoromethyl)piperazine
CID 174396621
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
2-[4-[4-(3-chlorophenyl)piperazin-1-yl]quinazolin-2-yl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 22579321

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
The IUPAC name of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone (CID 67105687) is 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
The canonical SMILES for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone is CC(=O)c1ccc2nc(C(F)(F)F)nc(N3CCN(c4cccc(Cl)c4)CC3)c2c1.
What is the InChIKey of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
The InChIKey is FNQSPVZHDAOOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O/c1-13(30)14-5-6-18-17(11-14)19(27-20(26-18)21(23,24)25)29-9-7-28(8-10-29)16-4-2-3-15(22)12-16/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone?
1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone has a molecular weight of 434.85 g/mol, XLogP of 4.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chlorophenyl)piperazin-1-yl]-2-(trifluoromethyl)quinazolin-6-yl]ethanone is sourced from PubChem (CID 67105687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).