6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one

C21H19F3N2OS — CID 7490204

IUPAC6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one
SMILESCc1ccc2scc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1
InChIInChI=1S/C21H19F3N2OS/c1-14-5-6-19-17(11-14)20(27)18(13-28-19)26-9-7-25(8-10-26)16-4-2-3-15(12-16)21(22,23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyBNNIMDMQJVFIIT-UHFFFAOYSA-N
MW404.46 g/mol
LogP4.92
Rot. Bonds2

About 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one

6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one (PubChem CID 7490204) has the molecular formula C21H19F3N2OS and a molecular weight of 404.46 g/mol. Its IUPAC name is 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one.

Molecular Properties

Compound Name6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one
PubChem CID7490204
Molecular FormulaC21H19F3N2OS
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC Name6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one
SMILESCc1ccc2scc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1
InChIInChI=1S/C21H19F3N2OS/c1-14-5-6-19-17(11-14)20(27)18(13-28-19)26-9-7-25(8-10-26)16-4-2-3-15(12-16)21(22,23)24/h2-6,11-13H,7-10H2,1H3
InChIKeyBNNIMDMQJVFIIT-UHFFFAOYSA-N
XLogP4.92
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2,5-dimethylphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 791479
1-(3-methyl-4-pyridinyl)-4-[3-(trifluoromethyl)phenyl]piperazine;trihydrochloride
CID 3060365
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
N-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanamine
CID 150897993
1-[3-(trifluoromethyl)phenyl]piperidine;hydrobromide
CID 171925021
4-[4-(3-methylphenyl)piperazine-1-carbonyl]-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 46550511
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
3-(2,4-dimethylphenyl)-4-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]pyrrole-2,5-dione
CID 110579448
4,6-dimethyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3-benzothiazole
CID 121083588
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
[5-methyl-2-(3-methylphenyl)pyrazol-3-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 10410315
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzenesulfonamide
CID 4841617

Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
The IUPAC name of 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one (CID 7490204) is 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one.
What is the SMILES notation for 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
The canonical SMILES for 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one is Cc1ccc2scc(N3CCN(c4cccc(C(F)(F)F)c4)CC3)c(=O)c2c1.
What is the InChIKey of 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
The InChIKey is BNNIMDMQJVFIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2OS/c1-14-5-6-19-17(11-14)20(27)18(13-28-19)26-9-7-25(8-10-26)16-4-2-3-15(12-16)21(22,23)24/h2-6,11-13H,7-10H2,1H3.
What are the key properties of 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one?
6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one has a molecular weight of 404.46 g/mol, XLogP of 4.92, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]thiochromen-4-one is sourced from PubChem (CID 7490204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).