N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide

C27H31ClF3NO4S — CID 175123735

IUPACN-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2(CC(C)C)CC=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
InChIInChI=1S/C27H31ClF3NO4S/c1-4-37(34,35)22-12-10-20(11-13-22)16-24(33)32-25(17-19(2)3)15-14-23(21-8-6-5-7-9-21)26(28,18-25)36-27(29,30)31/h5-14,19H,4,15-18H2,1-3H3,(H,32,33)
InChIKeyFOMKFDMTXBPDSG-UHFFFAOYSA-N
MW558.06 g/mol
LogP6.27
Rot. Bonds9

About N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide

N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 175123735) has the molecular formula C27H31ClF3NO4S and a molecular weight of 558.06 g/mol. Its IUPAC name is N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID175123735
Molecular FormulaC27H31ClF3NO4S
Molecular Weight558.06 g/mol
Exact Mass557.16
IUPAC NameN-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCCS(=O)(=O)c1ccc(CC(=O)NC2(CC(C)C)CC=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1
InChIInChI=1S/C27H31ClF3NO4S/c1-4-37(34,35)22-12-10-20(11-13-22)16-24(33)32-25(17-19(2)3)15-14-23(21-8-6-5-7-9-21)26(28,18-25)36-27(29,30)31/h5-14,19H,4,15-18H2,1-3H3,(H,32,33)
InChIKeyFOMKFDMTXBPDSG-UHFFFAOYSA-N
XLogP6.27
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.06
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214834
2-(4-ethylsulfonylphenyl)-N-[4-[2,2,2-trifluoro-1-(2-methylpropoxy)-1-phenylethyl]phenyl]acetamide
CID 118395838
2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid
CID 119223415
N-[5-chloro-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]-3-hydroxy-2-(4-methylsulfonylphenyl)propanamide
CID 175179998
2-(4-ethylsulfonylphenyl)-N-[2-fluoro-4-[2-(trifluoromethoxy)phenyl]phenyl]acetamide
CID 71283853
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
2,6-dichloro-4-[[2-[4-[methyl(sulfinato)amino]phenyl]acetyl]amino]-1-phenyl-6-(trifluoromethoxy)cyclohexa-1,3-diene
CID 175402851
methyl 2-[4-[[[5-chloro-3-cyano-4-phenyl-5-(trifluoromethoxy)cyclohexa-1,3-dien-1-yl]carbamoylamino]methyl]phenyl]acetate
CID 175054306
N-[4-(3-chlorophenyl)-3-phenoxyphenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 72545950
N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 123823433
2-(4-ethylsulfonylphenyl)-N-[6-methoxy-5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]acetamide
CID 71289973
2-(4-ethylsulfonylphenyl)-N-[4-[2-(trifluoromethoxy)phenyl]-1H-indol-7-yl]acetamide
CID 71285804

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide (CID 175123735) is N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide is CCS(=O)(=O)c1ccc(CC(=O)NC2(CC(C)C)CC=C(c3ccccc3)C(Cl)(OC(F)(F)F)C2)cc1.
What is the InChIKey of N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is FOMKFDMTXBPDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3NO4S/c1-4-37(34,35)22-12-10-20(11-13-22)16-24(33)32-25(17-19(2)3)15-14-23(21-8-6-5-7-9-21)26(28,18-25)36-27(29,30)31/h5-14,19H,4,15-18H2,1-3H3,(H,32,33).
What are the key properties of N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 558.06 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-(2-methylpropyl)-4-phenyl-5-(trifluoromethoxy)cyclohex-3-en-1-yl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 175123735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).