N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide

C20H30Cl2F2N2O3 — CID 145398683

IUPACN-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide
SMILESC=C(CCC(=O)NCC1CCC(Cl)C(F)C1)NC(=O)COC1CCC(Cl)C(F)C1
InChIInChI=1S/C20H30Cl2F2N2O3/c1-12(26-20(28)11-29-14-4-6-16(22)18(24)9-14)2-7-19(27)25-10-13-3-5-15(21)17(23)8-13/h13-18H,1-11H2,(H,25,27)(H,26,28)
InChIKeyNQPSTOFDXZKXLS-UHFFFAOYSA-N
MW455.37 g/mol
LogP3.77
Rot. Bonds9

About N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide

N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide (PubChem CID 145398683) has the molecular formula C20H30Cl2F2N2O3 and a molecular weight of 455.37 g/mol. Its IUPAC name is N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide.

Molecular Properties

Compound NameN-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide
PubChem CID145398683
Molecular FormulaC20H30Cl2F2N2O3
Molecular Weight455.37 g/mol
Exact Mass454.16
IUPAC NameN-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide
SMILESC=C(CCC(=O)NCC1CCC(Cl)C(F)C1)NC(=O)COC1CCC(Cl)C(F)C1
InChIInChI=1S/C20H30Cl2F2N2O3/c1-12(26-20(28)11-29-14-4-6-16(22)18(24)9-14)2-7-19(27)25-10-13-3-5-15(21)17(23)8-13/h13-18H,1-11H2,(H,25,27)(H,26,28)
InChIKeyNQPSTOFDXZKXLS-UHFFFAOYSA-N
XLogP3.77
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.37
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide
CID 145398530
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide
CID 145398482
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[(3,4-dichlorocyclohexyl)methyl]bicyclo[1.1.1]pentane-1-carboxamide
CID 152846786
N-but-1-en-2-yl-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide;N-methyloxolane-3-carboxamide
CID 145398903
2-(3-aminocyclopentyl)oxy-N-(cyclopropylmethyl)acetamide
CID 79465996
N-[4-[(4-chlorocyclohexyl)methoxy]-2-hydroxy-1-bicyclo[2.2.2]octanyl]-2-(4-chloro-3-fluorocyclohexyl)oxyacetamide
CID 155640675
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(1R,3S,4S)-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.1]heptanyl]acetamide
CID 155640689
N-[3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-1-bicyclo[1.1.1]pentanyl]-5-ethylpiperidine-3-carboxamide
CID 149173544
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[(3S)-4-[[2-(3-chloro-4-fluorocyclohexyl)oxyacetyl]amino]-3-hydroxy-1-bicyclo[2.2.2]octanyl]acetamide
CID 155640720
3-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-[[5-(trifluoromethyl)piperidin-2-yl]methyl]cyclobutane-1-carboxamide
CID 162446373
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[1-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-3-oxo-2-azabicyclo[2.2.2]octan-4-yl]acetamide
CID 155640661
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[3-(4-chloro-3-fluorocyclohexyl)oxy-2-oxopyrrolidin-1-yl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 155634044

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide?
The IUPAC name of N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide (CID 145398683) is N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide.
What is the SMILES notation for N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide?
The canonical SMILES for N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide is C=C(CCC(=O)NCC1CCC(Cl)C(F)C1)NC(=O)COC1CCC(Cl)C(F)C1.
What is the InChIKey of N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide?
The InChIKey is NQPSTOFDXZKXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30Cl2F2N2O3/c1-12(26-20(28)11-29-14-4-6-16(22)18(24)9-14)2-7-19(27)25-10-13-3-5-15(21)17(23)8-13/h13-18H,1-11H2,(H,25,27)(H,26,28).
What are the key properties of N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide?
N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide has a molecular weight of 455.37 g/mol, XLogP of 3.77, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-fluorocyclohexyl)methyl]-4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]pent-4-enamide is sourced from PubChem (CID 145398683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).