2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

C17H17F4N3OS — CID 1146210

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F4N3OS/c1-10(2)8-22-15(25)9-26-16-23-13(7-14(24-16)17(19,20)21)11-3-5-12(18)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,22,25)
InChIKeyBSWOMRCDVJPXAX-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.17
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (PubChem CID 1146210) has the molecular formula C17H17F4N3OS and a molecular weight of 387.40 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
PubChem CID1146210
Molecular FormulaC17H17F4N3OS
Molecular Weight387.40 g/mol
Exact Mass387.10
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide
SMILESCC(C)CNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C17H17F4N3OS/c1-10(2)8-22-15(25)9-26-16-23-13(7-14(24-16)17(19,20)21)11-3-5-12(18)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,22,25)
InChIKeyBSWOMRCDVJPXAX-UHFFFAOYSA-N
XLogP4.17
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2-methoxyethyl)acetamide
CID 3144684
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 3144696
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146198
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 2231260
N-(1-phenylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3143654
N-(3,4-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146151
N-(2,3-dichlorophenyl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 3144670
1-(azepan-1-yl)-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 1146196
2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 7045795
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide (CID 1146210) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is CC(C)CNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1.
What is the InChIKey of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
The InChIKey is BSWOMRCDVJPXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3OS/c1-10(2)8-22-15(25)9-26-16-23-13(7-14(24-16)17(19,20)21)11-3-5-12(18)6-4-11/h3-7,10H,8-9H2,1-2H3,(H,22,25).
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide has a molecular weight of 387.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methylpropyl)acetamide is sourced from PubChem (CID 1146210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).