3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

C20H13F9N2O3S — CID 155549420

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F9N2O3S/c1-10(17(32)31-14-3-2-11(8-30)16(7-14)20(27,28)29)9-35(33,34)15-5-12(18(21,22)23)4-13(6-15)19(24,25)26/h2-7,10H,9H2,1H3,(H,31,32)
InChIKeyLFIVWTNXXBONCF-UHFFFAOYSA-N
MW532.38 g/mol
LogP5.66
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide

3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (PubChem CID 155549420) has the molecular formula C20H13F9N2O3S and a molecular weight of 532.38 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
PubChem CID155549420
Molecular FormulaC20H13F9N2O3S
Molecular Weight532.38 g/mol
Exact Mass532.05
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
SMILESCC(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C20H13F9N2O3S/c1-10(17(32)31-14-3-2-11(8-30)16(7-14)20(27,28)29)9-35(33,34)15-5-12(18(21,22)23)4-13(6-15)19(24,25)26/h2-7,10H,9H2,1H3,(H,31,32)
InChIKeyLFIVWTNXXBONCF-UHFFFAOYSA-N
XLogP5.66
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.38
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 127043703
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 130368990
3-chloro-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 69121812
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 14064756
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methyl-3-(4-methylphenyl)sulfonylpropanamide
CID 58233827
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluoropyrazol-1-yl)-2-methylpropanamide
CID 153366055
2-(azetidin-3-yl)-N-[4-cyano-3-(trifluoromethyl)phenyl]propanamide
CID 116678216

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide (CID 155549420) is 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is CC(CS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
The InChIKey is LFIVWTNXXBONCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F9N2O3S/c1-10(17(32)31-14-3-2-11(8-30)16(7-14)20(27,28)29)9-35(33,34)15-5-12(18(21,22)23)4-13(6-15)19(24,25)26/h2-7,10H,9H2,1H3,(H,31,32).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide?
3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide has a molecular weight of 532.38 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide is sourced from PubChem (CID 155549420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).