1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide

C14H13F4N3O5S — CID 71172469

IUPAC1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide
SMILESCOc1cc(CO)nc(C(O)c2cccc(F)c2NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C14H13F4N3O5S/c1-26-10-5-7(6-22)19-13(20-10)12(23)8-3-2-4-9(15)11(8)21-27(24,25)14(16,17)18/h2-5,12,21-23H,6H2,1H3
InChIKeyFVNMSJGFLARUHF-UHFFFAOYSA-N
MW411.33 g/mol
LogP1.46
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide

1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide (PubChem CID 71172469) has the molecular formula C14H13F4N3O5S and a molecular weight of 411.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide
PubChem CID71172469
Molecular FormulaC14H13F4N3O5S
Molecular Weight411.33 g/mol
Exact Mass411.05
IUPAC Name1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide
SMILESCOc1cc(CO)nc(C(O)c2cccc(F)c2NS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C14H13F4N3O5S/c1-26-10-5-7(6-22)19-13(20-10)12(23)8-3-2-4-9(15)11(8)21-27(24,25)14(16,17)18/h2-5,12,21-23H,6H2,1H3
InChIKeyFVNMSJGFLARUHF-UHFFFAOYSA-N
XLogP1.46
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.33
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide (CID 71172469) is 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide is COc1cc(CO)nc(C(O)c2cccc(F)c2NS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide?
The InChIKey is FVNMSJGFLARUHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N3O5S/c1-26-10-5-7(6-22)19-13(20-10)12(23)8-3-2-4-9(15)11(8)21-27(24,25)14(16,17)18/h2-5,12,21-23H,6H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide has a molecular weight of 411.33 g/mol, XLogP of 1.46, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-fluoro-6-[hydroxy-[4-(hydroxymethyl)-6-methoxypyrimidin-2-yl]methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 71172469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).