2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide

C16H13F4N3OS — CID 3144696

IUPAC2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H13F4N3OS/c1-2-7-21-14(24)9-25-15-22-12(8-13(23-15)16(18,19)20)10-3-5-11(17)6-4-10/h2-6,8H,1,7,9H2,(H,21,24)
InChIKeySEFHOFUGFNMVAZ-UHFFFAOYSA-N
MW371.36 g/mol
LogP3.70
Rot. Bonds6

About 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide

2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide (PubChem CID 3144696) has the molecular formula C16H13F4N3OS and a molecular weight of 371.36 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
PubChem CID3144696
Molecular FormulaC16H13F4N3OS
Molecular Weight371.36 g/mol
Exact Mass371.07
IUPAC Name2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CSc1nc(-c2ccc(F)cc2)cc(C(F)(F)F)n1
InChIInChI=1S/C16H13F4N3OS/c1-2-7-21-14(24)9-25-15-22-12(8-13(23-15)16(18,19)20)10-3-5-11(17)6-4-10/h2-6,8H,1,7,9H2,(H,21,24)
InChIKeySEFHOFUGFNMVAZ-UHFFFAOYSA-N
XLogP3.70
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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-methylpropyl)acetamide
CID 1146210
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 3144684
N-[(4-chlorophenyl)methyl]-2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146198
2-[4-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(4-fluorophenyl)acetamide
CID 2231260
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 4775785
N-(4-fluorophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 126389026
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
N-benzyl-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 1146100
3-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)propanamide
CID 162572054

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide (CID 3144696) is 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide is C=CCNC(=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-prop-2-enylacetamide?
The InChIKey is SEFHOFUGFNMVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4N3OS/c1-2-7-21-14(24)9-25-15-22-12(8-13(23-15)16(18,19)20)10-3-5-11(17)6-4-10/h2-6,8H,1,7,9H2,(H,21,24).
What are the key properties of 2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide?
2-[4-(4-fluorophenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide has a molecular weight of 371.36 g/mol, XLogP of 3.70, 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-prop-2-enylacetamide is sourced from PubChem (CID 3144696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).