(2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine

C21H25BrF3NO2S — CID 162416579

IUPAC(2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC[C@@H]1C(C)=C(c2ccc(Br)cc2)C(=C2CCCCC2)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H25BrF3NO2S/c1-3-19-14(2)20(16-9-11-17(22)12-10-16)18(15-7-5-4-6-8-15)13-26(19)29(27,28)21(23,24)25/h9-12,19H,3-8,13H2,1-2H3/t19-/m1/s1
InChIKeyWTXVPXHRBCENBW-LJQANCHMSA-N
MW492.40 g/mol
LogP6.43
Rot. Bonds3

About (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine

(2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (PubChem CID 162416579) has the molecular formula C21H25BrF3NO2S and a molecular weight of 492.40 g/mol. Its IUPAC name is (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.

Molecular Properties

Compound Name(2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
PubChem CID162416579
Molecular FormulaC21H25BrF3NO2S
Molecular Weight492.40 g/mol
Exact Mass491.07
IUPAC Name(2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
SMILESCC[C@@H]1C(C)=C(c2ccc(Br)cc2)C(=C2CCCCC2)CN1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C21H25BrF3NO2S/c1-3-19-14(2)20(16-9-11-17(22)12-10-16)18(15-7-5-4-6-8-15)13-26(19)29(27,28)21(23,24)25/h9-12,19H,3-8,13H2,1-2H3/t19-/m1/s1
InChIKeyWTXVPXHRBCENBW-LJQANCHMSA-N
XLogP6.43
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.40
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6R)-2-[(4-bromo-2,5-difluoro-phenyl)methyl]-3-methyl-6-phenyl-thiazinane 1,1-dioxide
CID 118222984
(2R)-5-cyclohexylidene-2,3-dimethyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
CID 162416576
(2R,5Z)-5-benzylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
CID 162416578
(2R)-5-cyclohexylidene-2-ethyl-3-methyl-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
CID 166446321
(2R)-2-ethyl-3-methyl-5-nonan-5-ylidene-4-phenyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine
CID 166446322
1-(4-bromo-2-fluorophenyl)-N-[1-(4-fluorophenyl)ethyl]-N-methylmethanesulfonamide
CID 72147880
4-(4-Bromophenyl)-4-fluoro-1-methylsulfonylpiperidine
CID 18723206
N-[(4-bromo-2-fluoro-phenyl)methyl]-1-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 86690640
N-(4-Bromo-2-fluorobenzyl)-2-phenyl-N-(2,2,2-trifluoroethyl)propane-2-sulfonamide
CID 86690641
(3S)-2-(4-Bromo-2-fluorobenzyl)-3-methyl-6-phenyl-1,2-thiazinane 1,1-dioxide
CID 86709280
N-[(4-bromo-2-fluorophenyl)methyl]-2-phenyl-N-(2,2,2-trifluoroethyl)ethanesulfonamide
CID 89648421
N-[(4-bromo-2-fluorophenyl)methyl]-N-ethyl-1-phenylethanesulfonamide
CID 89705957

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The IUPAC name of (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine (CID 162416579) is (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine.
What is the SMILES notation for (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The canonical SMILES for (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is CC[C@@H]1C(C)=C(c2ccc(Br)cc2)C(=C2CCCCC2)CN1S(=O)(=O)C(F)(F)F.
What is the InChIKey of (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
The InChIKey is WTXVPXHRBCENBW-LJQANCHMSA-N. The full InChI is InChI=1S/C21H25BrF3NO2S/c1-3-19-14(2)20(16-9-11-17(22)12-10-16)18(15-7-5-4-6-8-15)13-26(19)29(27,28)21(23,24)25/h9-12,19H,3-8,13H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine?
(2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine has a molecular weight of 492.40 g/mol, XLogP of 6.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(4-bromophenyl)-5-cyclohexylidene-2-ethyl-3-methyl-1-(trifluoromethylsulfonyl)-2,6-dihydropyridine is sourced from PubChem (CID 162416579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).