N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide

C29H36F4N4O3S — CID 166725151

IUPACN-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide
SMILESC=C(CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1)/C(=N/C)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C29H36F4N4O3S/c1-21(28(34-2)35-18-16-27(38)36-25-6-4-3-5-7-25)17-19-37(41(39,40)26-14-12-24(30)13-15-26)20-22-8-10-23(11-9-22)29(31,32)33/h8-15,25H,1,3-7,16-20H2,2H3,(H,34,35)(H,36,38)
InChIKeyIDXRTPWYKVHJHJ-UHFFFAOYSA-N
MW596.69 g/mol
LogP5.44
Rot. Bonds12

About N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide

N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide (PubChem CID 166725151) has the molecular formula C29H36F4N4O3S and a molecular weight of 596.69 g/mol. Its IUPAC name is N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide
PubChem CID166725151
Molecular FormulaC29H36F4N4O3S
Molecular Weight596.69 g/mol
Exact Mass596.24
IUPAC NameN-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide
SMILESC=C(CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1)/C(=N/C)NCCC(=O)NC1CCCCC1
InChIInChI=1S/C29H36F4N4O3S/c1-21(28(34-2)35-18-16-27(38)36-25-6-4-3-5-7-25)17-19-37(41(39,40)26-14-12-24(30)13-15-26)20-22-8-10-23(11-9-22)29(31,32)33/h8-15,25H,1,3-7,16-20H2,2H3,(H,34,35)(H,36,38)
InChIKeyIDXRTPWYKVHJHJ-UHFFFAOYSA-N
XLogP5.44
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.69
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-2-[(4-fluorophenyl)methyl-[3-(trifluoromethyl)phenyl]sulfonylamino]acetamide
CID 26055553
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-cycloheptylacetamide
CID 1281165
(5R)-N-(cyclobutylmethyl)-2-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-4,5-dimethyl-1,4-dihydroimidazole-5-carboxamide
CID 166725220
N-(cyclobutylmethyl)-2-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-5-propan-2-yl-1,4-dihydroimidazole-5-carboxamide
CID 166725118
(5S)-2-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-5-methyl-N-propan-2-yl-1,4-dihydroimidazole-5-carboxamide
CID 166725330
N-cyclohexyl-2-[[N,N'-dimethyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111300052
N-cyclopentyl-3-[[N-[2-(4-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]propanamide;hydroiodide
CID 111229934
N-cyclohexyl-2-[(4-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]acetamide
CID 126009784
N-cyclopentyl-3-[N-methylsulfonyl-4-(trifluoromethyl)anilino]propanamide
CID 113145276
N-cyclohexyl-3-[(4-methylphenyl)methyl-methylsulfonylamino]propanamide
CID 113138969
4-[[[3-(cyclohexylamino)-3-oxopropyl]-methylamino]methyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 33394860
N-cyclohexyl-3-[[N,N'-dimethyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]amino]propanamide
CID 111299141

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide (CID 166725151) is N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide is C=C(CCN(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(F)cc1)/C(=N/C)NCCC(=O)NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide?
The InChIKey is IDXRTPWYKVHJHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F4N4O3S/c1-21(28(34-2)35-18-16-27(38)36-25-6-4-3-5-7-25)17-19-37(41(39,40)26-14-12-24(30)13-15-26)20-22-8-10-23(11-9-22)29(31,32)33/h8-15,25H,1,3-7,16-20H2,2H3,(H,34,35)(H,36,38).
What are the key properties of N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide?
N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide has a molecular weight of 596.69 g/mol, XLogP of 5.44, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[[C-[4-[(4-fluorophenyl)sulfonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]but-1-en-2-yl]-N-methylcarbonimidoyl]amino]propanamide is sourced from PubChem (CID 166725151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).