[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone

C21H21F3N4OS — CID 46549668

IUPAC[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(C)c2c(C)c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1
InChIInChI=1S/C21H21F3N4OS/c1-12-17-13(2)25-14(3)26-19(17)30-18(12)20(29)28-9-7-27(8-10-28)16-6-4-5-15(11-16)21(22,23)24/h4-6,11H,7-10H2,1-3H3
InChIKeyKORODZAICKNIJL-UHFFFAOYSA-N
MW434.49 g/mol
LogP4.60
Rot. Bonds2

About [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone

[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone (PubChem CID 46549668) has the molecular formula C21H21F3N4OS and a molecular weight of 434.49 g/mol. Its IUPAC name is [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone.

Molecular Properties

Compound Name[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
PubChem CID46549668
Molecular FormulaC21H21F3N4OS
Molecular Weight434.49 g/mol
Exact Mass434.14
IUPAC Name[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
SMILESCc1nc(C)c2c(C)c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1
InChIInChI=1S/C21H21F3N4OS/c1-12-17-13(2)25-14(3)26-19(17)30-18(12)20(29)28-9-7-27(8-10-28)16-6-4-5-15(11-16)21(22,23)24/h4-6,11H,7-10H2,1-3H3
InChIKeyKORODZAICKNIJL-UHFFFAOYSA-N
XLogP4.60
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-(2-ethyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 33476207
azepan-1-yl-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43043987
(5-methylpyrazin-2-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 42965297
[4-(1,3-thiazol-2-yl)piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone
CID 43057192
2,4,5-trimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 46578103
(2,8-dimethylimidazo[1,2-a]pyridin-3-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 126470239
[4-(diethylamino)-2,5-dimethylthieno[2,3-d]pyrimidin-6-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3494830
(4-ethylthiadiazol-5-yl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 34829975
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 33220761
pyridin-4-yl-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2166152
(3,5-dimethoxy-4-methylphenyl)-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 33232919
[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 31700706

Frequently Asked Questions

What is the IUPAC name of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The IUPAC name of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone (CID 46549668) is [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone.
What is the SMILES notation for [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The canonical SMILES for [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone is Cc1nc(C)c2c(C)c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)sc2n1.
What is the InChIKey of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
The InChIKey is KORODZAICKNIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4OS/c1-12-17-13(2)25-14(3)26-19(17)30-18(12)20(29)28-9-7-27(8-10-28)16-6-4-5-15(11-16)21(22,23)24/h4-6,11H,7-10H2,1-3H3.
What are the key properties of [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone?
[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone has a molecular weight of 434.49 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-(2,4,5-trimethylthieno[2,3-d]pyrimidin-6-yl)methanone is sourced from PubChem (CID 46549668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).