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

C19H19F4N3OS — CID 1146196

IUPAC1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCCCCC1
InChIInChI=1S/C19H19F4N3OS/c20-14-7-5-13(6-8-14)15-11-16(19(21,22)23)25-18(24-15)28-12-17(27)26-9-3-1-2-4-10-26/h5-8,11H,1-4,9-10,12H2
InChIKeyMIZFFEMNNLWVLJ-UHFFFAOYSA-N
MW413.44 g/mol
LogP4.80
Rot. Bonds4

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

1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (PubChem CID 1146196) has the molecular formula C19H19F4N3OS and a molecular weight of 413.44 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
PubChem CID1146196
Molecular FormulaC19H19F4N3OS
Molecular Weight413.44 g/mol
Exact Mass413.12
IUPAC Name1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCCCCC1
InChIInChI=1S/C19H19F4N3OS/c20-14-7-5-13(6-8-14)15-11-16(19(21,22)23)25-18(24-15)28-12-17(27)26-9-3-1-2-4-10-26/h5-8,11H,1-4,9-10,12H2
InChIKeyMIZFFEMNNLWVLJ-UHFFFAOYSA-N
XLogP4.80
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azepan-1-yl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146103
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 1146190
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146207
(cyclohexylideneamino) 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetate
CID 1146231
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 3144685
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 3144696
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
CID 1146210
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 2231260
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 3143650
N-(3,4-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146151
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 3144684
N-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3144670

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone (CID 1146196) is 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is O=C(CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
The InChIKey is MIZFFEMNNLWVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N3OS/c20-14-7-5-13(6-8-14)15-11-16(19(21,22)23)25-18(24-15)28-12-17(27)26-9-3-1-2-4-10-26/h5-8,11H,1-4,9-10,12H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone?
1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone has a molecular weight of 413.44 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone is sourced from PubChem (CID 1146196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).