2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide

C19H17F6NO3S — CID 140639015

IUPAC2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)cc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6NO3S/c1-11(2)17(27)26-10-12-6-7-14(19(23,24)25)9-16(12)30(28,29)15-5-3-4-13(8-15)18(20,21)22/h3-9,11H,10H2,1-2H3,(H,26,27)
InChIKeyITYOKRJSOKXAII-UHFFFAOYSA-N
MW453.40 g/mol
LogP4.83
Rot. Bonds5

About 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide

2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide (PubChem CID 140639015) has the molecular formula C19H17F6NO3S and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
PubChem CID140639015
Molecular FormulaC19H17F6NO3S
Molecular Weight453.40 g/mol
Exact Mass453.08
IUPAC Name2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
SMILESCC(C)C(=O)NCc1ccc(C(F)(F)F)cc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6NO3S/c1-11(2)17(27)26-10-12-6-7-14(19(23,24)25)9-16(12)30(28,29)15-5-3-4-13(8-15)18(20,21)22/h3-9,11H,10H2,1-2H3,(H,26,27)
InChIKeyITYOKRJSOKXAII-UHFFFAOYSA-N
XLogP4.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.40
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-propan-2-ylsulfonyl-5-(trifluoromethyl)-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyridine-2-carboxamide
CID 90101146
(2R)-2-methylsulfonyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829225
4-amino-N-[[2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]pyrrolidine-2-carboxamide
CID 123231397
2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonyl-N-[[4-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide
CID 90100356
2-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]methyl]propanamide
CID 123230614
N-benzyl-2-[[2-[[3-(trifluoromethyl)phenyl]sulfonylamino]acetyl]amino]propanamide
CID 56548673
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 153344454
(2S)-3-methoxy-2-methyl-N-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 99829185
(2S)-N-(1,3-thiazol-4-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 46388557
N-[2-methyl-2-[3-(trifluoromethyl)phenyl]sulfonylpropyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 88932695
2-methyl-N-[[4-[3-oxo-3-[[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]amino]prop-1-enyl]-2-(trifluoromethyl)phenyl]methyl]propanamide
CID 76714297
2-methyl-3-(methylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
CID 79196060

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
The IUPAC name of 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide (CID 140639015) is 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide.
What is the SMILES notation for 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
The canonical SMILES for 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)cc1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
The InChIKey is ITYOKRJSOKXAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6NO3S/c1-11(2)17(27)26-10-12-6-7-14(19(23,24)25)9-16(12)30(28,29)15-5-3-4-13(8-15)18(20,21)22/h3-9,11H,10H2,1-2H3,(H,26,27).
What are the key properties of 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide?
2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide has a molecular weight of 453.40 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[[4-(trifluoromethyl)-2-[3-(trifluoromethyl)phenyl]sulfonylphenyl]methyl]propanamide is sourced from PubChem (CID 140639015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).