1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea

C10H12F3N3O3S — CID 127266370

IUPAC1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3S/c1-7-3-2-4-8(15-7)16-9(17)14-5-6-20(18,19)10(11,12)13/h2-4H,5-6H2,1H3,(H2,14,15,16,17)
InChIKeyKHPCPABPAOCQNK-UHFFFAOYSA-N
MW311.29 g/mol
LogP1.45
Rot. Bonds4

About 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea

1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea (PubChem CID 127266370) has the molecular formula C10H12F3N3O3S and a molecular weight of 311.29 g/mol. Its IUPAC name is 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea.

Molecular Properties

Compound Name1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea
PubChem CID127266370
Molecular FormulaC10H12F3N3O3S
Molecular Weight311.29 g/mol
Exact Mass311.06
IUPAC Name1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea
SMILESCc1cccc(NC(=O)NCCS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C10H12F3N3O3S/c1-7-3-2-4-8(15-7)16-9(17)14-5-6-20(18,19)10(11,12)13/h2-4H,5-6H2,1H3,(H2,14,15,16,17)
InChIKeyKHPCPABPAOCQNK-UHFFFAOYSA-N
XLogP1.45
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.29
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
The IUPAC name of 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea (CID 127266370) is 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea.
What is the SMILES notation for 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
The canonical SMILES for 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea is Cc1cccc(NC(=O)NCCS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
The InChIKey is KHPCPABPAOCQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N3O3S/c1-7-3-2-4-8(15-7)16-9(17)14-5-6-20(18,19)10(11,12)13/h2-4H,5-6H2,1H3,(H2,14,15,16,17).
What are the key properties of 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea?
1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea has a molecular weight of 311.29 g/mol, XLogP of 1.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2-pyridinyl)-3-[2-(trifluoromethylsulfonyl)ethyl]urea is sourced from PubChem (CID 127266370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).