1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide

C20H20F3N3O5S — CID 21090684

IUPAC1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(OC)cc2-c2ccc(OCCNS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3N3O5S/c1-29-16-9-5-15(6-10-16)26-18(13-19(25-26)30-2)14-3-7-17(8-4-14)31-12-11-24-32(27,28)20(21,22)23/h3-10,13,24H,11-12H2,1-2H3
InChIKeyLUIAHMMBXBXLKL-UHFFFAOYSA-N
MW471.46 g/mol
LogP3.37
Rot. Bonds9

About 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide

1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide (PubChem CID 21090684) has the molecular formula C20H20F3N3O5S and a molecular weight of 471.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
PubChem CID21090684
Molecular FormulaC20H20F3N3O5S
Molecular Weight471.46 g/mol
Exact Mass471.11
IUPAC Name1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide
SMILESCOc1ccc(-n2nc(OC)cc2-c2ccc(OCCNS(=O)(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C20H20F3N3O5S/c1-29-16-9-5-15(6-10-16)26-18(13-19(25-26)30-2)14-3-7-17(8-4-14)31-12-11-24-32(27,28)20(21,22)23/h3-10,13,24H,11-12H2,1-2H3
InChIKeyLUIAHMMBXBXLKL-UHFFFAOYSA-N
XLogP3.37
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide (CID 21090684) is 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide is COc1ccc(-n2nc(OC)cc2-c2ccc(OCCNS(=O)(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
The InChIKey is LUIAHMMBXBXLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O5S/c1-29-16-9-5-15(6-10-16)26-18(13-19(25-26)30-2)14-3-7-17(8-4-14)31-12-11-24-32(27,28)20(21,22)23/h3-10,13,24H,11-12H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide?
1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide has a molecular weight of 471.46 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[2-[4-[3-methoxy-1-(4-methoxyphenyl)pyrazol-5-yl]phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 21090684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).