1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone

C21H26F3N5O3S — CID 42824944

IUPAC1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1
InChIInChI=1S/C21H26F3N5O3S/c1-4-27(5-2)18-12-17(21(22,23)24)25-20(26-18)33-13-15-6-7-16(32-15)19(31)29-10-8-28(9-11-29)14(3)30/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyXTKFBFBLBFVYID-UHFFFAOYSA-N
MW485.53 g/mol
LogP3.53
Rot. Bonds7

About 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone

1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone (PubChem CID 42824944) has the molecular formula C21H26F3N5O3S and a molecular weight of 485.53 g/mol. Its IUPAC name is 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
PubChem CID42824944
Molecular FormulaC21H26F3N5O3S
Molecular Weight485.53 g/mol
Exact Mass485.17
IUPAC Name1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone
SMILESCCN(CC)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1
InChIInChI=1S/C21H26F3N5O3S/c1-4-27(5-2)18-12-17(21(22,23)24)25-20(26-18)33-13-15-6-7-16(32-15)19(31)29-10-8-28(9-11-29)14(3)30/h6-7,12H,4-5,8-11,13H2,1-3H3
InChIKeyXTKFBFBLBFVYID-UHFFFAOYSA-N
XLogP3.53
TPSA82.78 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.53
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 42824975
5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-morpholin-4-ylethyl)furan-2-carboxamide
CID 42824942
[5-[[4-(2-methylpiperidin-1-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 42680021
[5-[[4-[(2R)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-yl]-pyrrolidin-1-ylmethanone
CID 93148046
1-[4-[6-propan-2-yl-2-[[5-(pyrrolidine-1-carbonyl)furan-2-yl]methylsulfanyl]pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 46145260
4-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)benzamide
CID 42826612
5-[[4-(diethylamino)-6-phenylpyrimidin-2-yl]sulfanylmethyl]-N-morpholin-4-ylfuran-2-carboxamide
CID 42825019
5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-[2-(dimethylamino)ethyl]furan-2-carboxamide
CID 42824972
N-(2-methylpropyl)-5-[[4-pyrrolidin-1-yl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carboxamide
CID 42824922
5-[[4-[benzyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(2-methoxyethyl)furan-2-carboxamide
CID 42824958
5-[[4-[cyclohexyl(methyl)amino]-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-N-(furan-2-ylmethyl)furan-2-carboxamide
CID 42824968
[5-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)sulfanylmethyl]furan-2-yl]-morpholin-4-ylmethanone
CID 42825099

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone (CID 42824944) is 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone is CCN(CC)c1cc(C(F)(F)F)nc(SCc2ccc(C(=O)N3CCN(C(C)=O)CC3)o2)n1.
What is the InChIKey of 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is XTKFBFBLBFVYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3S/c1-4-27(5-2)18-12-17(21(22,23)24)25-20(26-18)33-13-15-6-7-16(32-15)19(31)29-10-8-28(9-11-29)14(3)30/h6-7,12H,4-5,8-11,13H2,1-3H3.
What are the key properties of 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone?
1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 485.53 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[[4-(diethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]furan-2-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 42824944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).