2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide

C37H49F3N4O8S2 — CID 68878810

IUPAC2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)CC1CCOCC1.Cn1nc(-c2ccccc2)cc1NC(=O)C(C)(C)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C20H27N3O4S.C17H22F3NO4S/c1-20(2,28(25,26)14-15-9-11-27-12-10-15)19(24)21-18-13-17(22-23(18)3)16-7-5-4-6-8-16;1-16(2,26(23,24)11-12-7-9-25-10-8-12)15(22)21-14-5-3-13(4-6-14)17(18,19)20/h4-8,13,15H,9-12,14H2,1-3H3,(H,21,24);3-6,12H,7-11H2,1-2H3,(H,21,22)
InChIKeyUSCHLEVTIVPOFU-UHFFFAOYSA-N
MW798.95 g/mol
LogP5.91
Rot. Bonds11

About 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide

2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 68878810) has the molecular formula C37H49F3N4O8S2 and a molecular weight of 798.95 g/mol. Its IUPAC name is 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID68878810
Molecular FormulaC37H49F3N4O8S2
Molecular Weight798.95 g/mol
Exact Mass798.29
IUPAC Name2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)CC1CCOCC1.Cn1nc(-c2ccccc2)cc1NC(=O)C(C)(C)S(=O)(=O)CC1CCOCC1
InChIInChI=1S/C20H27N3O4S.C17H22F3NO4S/c1-20(2,28(25,26)14-15-9-11-27-12-10-15)19(24)21-18-13-17(22-23(18)3)16-7-5-4-6-8-16;1-16(2,26(23,24)11-12-7-9-25-10-8-12)15(22)21-14-5-3-13(4-6-14)17(18,19)20/h4-8,13,15H,9-12,14H2,1-3H3,(H,21,24);3-6,12H,7-11H2,1-2H3,(H,21,22)
InChIKeyUSCHLEVTIVPOFU-UHFFFAOYSA-N
XLogP5.91
TPSA162.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.95
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide (CID 68878810) is 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1)S(=O)(=O)CC1CCOCC1.Cn1nc(-c2ccccc2)cc1NC(=O)C(C)(C)S(=O)(=O)CC1CCOCC1.
What is the InChIKey of 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is USCHLEVTIVPOFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S.C17H22F3NO4S/c1-20(2,28(25,26)14-15-9-11-27-12-10-15)19(24)21-18-13-17(22-23(18)3)16-7-5-4-6-8-16;1-16(2,26(23,24)11-12-7-9-25-10-8-12)15(22)21-14-5-3-13(4-6-14)17(18,19)20/h4-8,13,15H,9-12,14H2,1-3H3,(H,21,24);3-6,12H,7-11H2,1-2H3,(H,21,22).
What are the key properties of 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide?
2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 798.95 g/mol, XLogP of 5.91, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(1-methyl-3-phenylpyrazol-5-yl)-2-(oxan-4-ylmethylsulfonyl)propanamide;2-methyl-2-(oxan-4-ylmethylsulfonyl)-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 68878810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).