2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide

C22H25F6N3O4S — CID 126744217

IUPAC2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C(N)=O
InChIInChI=1S/C22H25F6N3O4S/c1-19(2,18(29)32)12-31-15(10-17(30-31)22(26,27)28)16-11-20(3,7-8-35-16)36(33,34)14-6-4-5-13(9-14)21(23,24)25/h4-6,9-10,16H,7-8,11-12H2,1-3H3,(H2,29,32)
InChIKeyFLXILHYOYVDPBE-UHFFFAOYSA-N
MW541.51 g/mol
LogP4.52
Rot. Bonds6

About 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide

2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide (PubChem CID 126744217) has the molecular formula C22H25F6N3O4S and a molecular weight of 541.51 g/mol. Its IUPAC name is 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
PubChem CID126744217
Molecular FormulaC22H25F6N3O4S
Molecular Weight541.51 g/mol
Exact Mass541.15
IUPAC Name2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide
SMILESCC(C)(Cn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C(N)=O
InChIInChI=1S/C22H25F6N3O4S/c1-19(2,18(29)32)12-31-15(10-17(30-31)22(26,27)28)16-11-20(3,7-8-35-16)36(33,34)14-6-4-5-13(9-14)21(23,24)25/h4-6,9-10,16H,7-8,11-12H2,1-3H3,(H2,29,32)
InChIKeyFLXILHYOYVDPBE-UHFFFAOYSA-N
XLogP4.52
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.51
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The IUPAC name of 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide (CID 126744217) is 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide.
What is the SMILES notation for 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The canonical SMILES for 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide is CC(C)(Cn1nc(C(F)(F)F)cc1C1CC(C)(S(=O)(=O)c2cccc(C(F)(F)F)c2)CCO1)C(N)=O.
What is the InChIKey of 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
The InChIKey is FLXILHYOYVDPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N3O4S/c1-19(2,18(29)32)12-31-15(10-17(30-31)22(26,27)28)16-11-20(3,7-8-35-16)36(33,34)14-6-4-5-13(9-14)21(23,24)25/h4-6,9-10,16H,7-8,11-12H2,1-3H3,(H2,29,32).
What are the key properties of 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide?
2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide has a molecular weight of 541.51 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[5-[4-methyl-4-[3-(trifluoromethyl)phenyl]sulfonyloxan-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]propanamide is sourced from PubChem (CID 126744217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).