3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide

C19H14F9NO2S — CID 127043695

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F9NO2S/c1-16(31,15(30)29-13-4-2-10(3-5-13)17(20,21)22)9-32-14-7-11(18(23,24)25)6-12(8-14)19(26,27)28/h2-8,31H,9H2,1H3,(H,29,30)
InChIKeyPCJTVMYCDYTNNC-UHFFFAOYSA-N
MW491.38 g/mol
LogP6.22
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 127043695) has the molecular formula C19H14F9NO2S and a molecular weight of 491.38 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID127043695
Molecular FormulaC19H14F9NO2S
Molecular Weight491.38 g/mol
Exact Mass491.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H14F9NO2S/c1-16(31,15(30)29-13-4-2-10(3-5-13)17(20,21)22)9-32-14-7-11(18(23,24)25)6-12(8-14)19(26,27)28/h2-8,31H,9H2,1H3,(H,29,30)
InChIKeyPCJTVMYCDYTNNC-UHFFFAOYSA-N
XLogP6.22
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.38
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155556009
2-methoxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 18709942
3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064775
2-(ethylamino)-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 62833542
(2S)-2-hydroxy-2-methyl-N-phenyl-3-(4-propan-2-ylphenyl)sulfanylpropanamide
CID 164683364
3-(4-chlorophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 14064772
(2S)-3-(4-aminophenyl)sulfanyl-2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 12015619
3-(2,6-dichlorophenyl)sulfonyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 4638465
2-hydroxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-[4-(pentafluoro-λ6-sulfanyl)phenyl]sulfanylpropanamide
CID 155518740
2-hydroxy-2-methyl-N-[4-nitro-2-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]sulfanylpropanamide
CID 155564875
(2S)-3-cyclohexylsulfonyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide
CID 1479217
N-(4-cyano-3-methylphenyl)-3-(4-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 59645509

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide (CID 127043695) is 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide is CC(O)(CSc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is PCJTVMYCDYTNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F9NO2S/c1-16(31,15(30)29-13-4-2-10(3-5-13)17(20,21)22)9-32-14-7-11(18(23,24)25)6-12(8-14)19(26,27)28/h2-8,31H,9H2,1H3,(H,29,30).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide?
3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 491.38 g/mol, XLogP of 6.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]sulfanyl-2-hydroxy-2-methyl-N-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 127043695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).