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

C16H15F4N3OS — CID 71796981

IUPAC2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)CSc2ccc(F)cc2)n1
InChIInChI=1S/C16H15F4N3OS/c1-10-8-13(16(18,19)20)23-14(22-10)6-7-21-15(24)9-25-12-4-2-11(17)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,24)
InChIKeyKSAZSFAQQFNZCA-UHFFFAOYSA-N
MW373.38 g/mol
LogP3.39
Rot. Bonds6

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

2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide (PubChem CID 71796981) has the molecular formula C16H15F4N3OS and a molecular weight of 373.38 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
PubChem CID71796981
Molecular FormulaC16H15F4N3OS
Molecular Weight373.38 g/mol
Exact Mass373.09
IUPAC Name2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide
SMILESCc1cc(C(F)(F)F)nc(CCNC(=O)CSc2ccc(F)cc2)n1
InChIInChI=1S/C16H15F4N3OS/c1-10-8-13(16(18,19)20)23-14(22-10)6-7-21-15(24)9-25-12-4-2-11(17)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,24)
InChIKeyKSAZSFAQQFNZCA-UHFFFAOYSA-N
XLogP3.39
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide (CID 71796981) is 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide is Cc1cc(C(F)(F)F)nc(CCNC(=O)CSc2ccc(F)cc2)n1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
The InChIKey is KSAZSFAQQFNZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3OS/c1-10-8-13(16(18,19)20)23-14(22-10)6-7-21-15(24)9-25-12-4-2-11(17)3-5-12/h2-5,8H,6-7,9H2,1H3,(H,21,24).
What are the key properties of 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide?
2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide has a molecular weight of 373.38 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-N-[2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]acetamide is sourced from PubChem (CID 71796981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).