1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea

C12H14F3N3O3S — CID 138025886

IUPAC1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]2C(F)(F)F)nc1
InChIInChI=1S/C12H14F3N3O3S/c1-22(20,21)8-2-3-10(16-6-8)18-11(19)17-5-7-4-9(7)12(13,14)15/h2-3,6-7,9H,4-5H2,1H3,(H2,16,17,18,19)/t7-,9+/m0/s1
InChIKeyNHPRXDXCPYWWEV-IONNQARKSA-N
MW337.32 g/mol
LogP1.80
Rot. Bonds4

About 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea

1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea (PubChem CID 138025886) has the molecular formula C12H14F3N3O3S and a molecular weight of 337.32 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea.

Molecular Properties

Compound Name1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea
PubChem CID138025886
Molecular FormulaC12H14F3N3O3S
Molecular Weight337.32 g/mol
Exact Mass337.07
IUPAC Name1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea
SMILESCS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]2C(F)(F)F)nc1
InChIInChI=1S/C12H14F3N3O3S/c1-22(20,21)8-2-3-10(16-6-8)18-11(19)17-5-7-4-9(7)12(13,14)15/h2-3,6-7,9H,4-5H2,1H3,(H2,16,17,18,19)/t7-,9+/m0/s1
InChIKeyNHPRXDXCPYWWEV-IONNQARKSA-N
XLogP1.80
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
The IUPAC name of 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea (CID 138025886) is 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea.
What is the SMILES notation for 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
The canonical SMILES for 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea is CS(=O)(=O)c1ccc(NC(=O)NC[C@@H]2C[C@H]2C(F)(F)F)nc1.
What is the InChIKey of 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
The InChIKey is NHPRXDXCPYWWEV-IONNQARKSA-N. The full InChI is InChI=1S/C12H14F3N3O3S/c1-22(20,21)8-2-3-10(16-6-8)18-11(19)17-5-7-4-9(7)12(13,14)15/h2-3,6-7,9H,4-5H2,1H3,(H2,16,17,18,19)/t7-,9+/m0/s1.
What are the key properties of 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea?
1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea has a molecular weight of 337.32 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-2-pyridinyl)-3-[[(1R,2R)-2-(trifluoromethyl)cyclopropyl]methyl]urea is sourced from PubChem (CID 138025886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).