2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide

C15H13F4N3OS — CID 3145560

IUPAC2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide
SMILESCc1cc(C(F)(F)F)nc(SCCNC(=O)c2ccccc2F)n1
InChIInChI=1S/C15H13F4N3OS/c1-9-8-12(15(17,18)19)22-14(21-9)24-7-6-20-13(23)10-4-2-3-5-11(10)16/h2-5,8H,6-7H2,1H3,(H,20,23)
InChIKeyQWMVVOPWIYZQPW-UHFFFAOYSA-N
MW359.35 g/mol
LogP3.47
Rot. Bonds5

About 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide

2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide (PubChem CID 3145560) has the molecular formula C15H13F4N3OS and a molecular weight of 359.35 g/mol. Its IUPAC name is 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide
PubChem CID3145560
Molecular FormulaC15H13F4N3OS
Molecular Weight359.35 g/mol
Exact Mass359.07
IUPAC Name2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide
SMILESCc1cc(C(F)(F)F)nc(SCCNC(=O)c2ccccc2F)n1
InChIInChI=1S/C15H13F4N3OS/c1-9-8-12(15(17,18)19)22-14(21-9)24-7-6-20-13(23)10-4-2-3-5-11(10)16/h2-5,8H,6-7H2,1H3,(H,20,23)
InChIKeyQWMVVOPWIYZQPW-UHFFFAOYSA-N
XLogP3.47
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide (CID 3145560) is 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide is Cc1cc(C(F)(F)F)nc(SCCNC(=O)c2ccccc2F)n1.
What is the InChIKey of 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide?
The InChIKey is QWMVVOPWIYZQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3OS/c1-9-8-12(15(17,18)19)22-14(21-9)24-7-6-20-13(23)10-4-2-3-5-11(10)16/h2-5,8H,6-7H2,1H3,(H,20,23).
What are the key properties of 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide?
2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide has a molecular weight of 359.35 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylethyl]benzamide is sourced from PubChem (CID 3145560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).