[3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate

C29H28F6N2O3S — CID 86741201

IUPAC[3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(C(=O)OC(CSc1ccccc1)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F)C2
InChIInChI=1S/C29H28F6N2O3S/c1-25(2)18-11-12-26(25,3)22(13-18)23(38)40-27(29(33,34)35,16-41-20-7-5-4-6-8-20)24(39)37-19-10-9-17(15-36)21(14-19)28(30,31)32/h4-10,14,18,22H,11-13,16H2,1-3H3,(H,37,39)
InChIKeyFZZQPYMVVQUBIL-UHFFFAOYSA-N
MW598.61 g/mol
LogP7.61
Rot. Bonds7

About [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate

[3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 86741201) has the molecular formula C29H28F6N2O3S and a molecular weight of 598.61 g/mol. Its IUPAC name is [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID86741201
Molecular FormulaC29H28F6N2O3S
Molecular Weight598.61 g/mol
Exact Mass598.17
IUPAC Name[3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1(C)C2CCC1(C)C(C(=O)OC(CSc1ccccc1)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F)C2
InChIInChI=1S/C29H28F6N2O3S/c1-25(2)18-11-12-26(25,3)22(13-18)23(38)40-27(29(33,34)35,16-41-20-7-5-4-6-8-20)24(39)37-19-10-9-17(15-36)21(14-19)28(30,31)32/h4-10,14,18,22H,11-13,16H2,1-3H3,(H,37,39)
InChIKeyFZZQPYMVVQUBIL-UHFFFAOYSA-N
XLogP7.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 57.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxy-2-(phenylsulfanylmethyl)propanamide
CID 14064754
(2R)-3-(benzenesulfonyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylpropanamide
CID 76972530
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-fluorophenyl)sulfanyl-2-hydroxy-2-methylpropanamide
CID 42604835
N-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dihydroxy-2-[(1-phenylcyclopropyl)methyl]pent-3-ynamide
CID 25159388
[(2R)-1-[4-cyano-3-(trifluoromethyl)anilino]-3-(4-fluorophenyl)sulfanyl-2-methyl-1-oxopropan-2-yl]oxymethyl dihydrogen phosphate
CID 143992152
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(3-isothiocyanatophenyl)sulfanyl-2-methylpropanamide
CID 11797234
(2R)-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-hydroxy-2-methylbutanamide
CID 130331138
3-[4-cyano-3-(trifluoromethyl)anilino]-3-oxopropanoic acid
CID 65484763
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401
2-(benzenesulfonylmethyl)-N-[4-cyano-3-(trifluoromethyl)phenyl]-3,3,3-trifluoro-2-hydroxypropanamide
CID 14064756
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1-phenylimidazolidine-4-carboxamide
CID 11696738
4-[1-[4-cyano-3-(trifluoromethyl)anilino]-2-hydroxy-1-oxo-3-phenylpropan-2-yl]piperidine-1-carboxylic acid
CID 69069928

Frequently Asked Questions

What is the IUPAC name of [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 86741201) is [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1(C)C2CCC1(C)C(C(=O)OC(CSc1ccccc1)(C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F)C2.
What is the InChIKey of [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FZZQPYMVVQUBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F6N2O3S/c1-25(2)18-11-12-26(25,3)22(13-18)23(38)40-27(29(33,34)35,16-41-20-7-5-4-6-8-20)24(39)37-19-10-9-17(15-36)21(14-19)28(30,31)32/h4-10,14,18,22H,11-13,16H2,1-3H3,(H,37,39).
What are the key properties of [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate?
[3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 598.61 g/mol, XLogP of 7.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-cyano-3-(trifluoromethyl)anilino]-1,1,1-trifluoro-3-oxo-2-(phenylsulfanylmethyl)propan-2-yl] 1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 86741201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).