1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

C20H22F3N3O2S — CID 1146103

IUPAC1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C20H22F3N3O2S/c1-28-15-8-6-14(7-9-15)16-12-17(20(21,22)23)25-19(24-16)29-13-18(27)26-10-4-2-3-5-11-26/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyMDDPICNPXVXNGS-UHFFFAOYSA-N
MW425.48 g/mol
LogP4.67
Rot. Bonds5

About 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone

1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1146103) has the molecular formula C20H22F3N3O2S and a molecular weight of 425.48 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1146103
Molecular FormulaC20H22F3N3O2S
Molecular Weight425.48 g/mol
Exact Mass425.14
IUPAC Name1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESCOc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCCC3)n2)cc1
InChIInChI=1S/C20H22F3N3O2S/c1-28-15-8-6-14(7-9-15)16-12-17(20(21,22)23)25-19(24-16)29-13-18(27)26-10-4-2-3-5-11-26/h6-9,12H,2-5,10-11,13H2,1H3
InChIKeyMDDPICNPXVXNGS-UHFFFAOYSA-N
XLogP4.67
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146196
3-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-morpholin-4-ylpropan-1-one
CID 645050
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 3431885
N-(3,4-dimethoxyphenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146116
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 98091574
2-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 4826240
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1146190
2-[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 3148285

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1146103) is 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is COc1ccc(-c2cc(C(F)(F)F)nc(SCC(=O)N3CCCCCC3)n2)cc1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is MDDPICNPXVXNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2S/c1-28-15-8-6-14(7-9-15)16-12-17(20(21,22)23)25-19(24-16)29-13-18(27)26-10-4-2-3-5-11-26/h6-9,12H,2-5,10-11,13H2,1H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 425.48 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1146103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).