2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide

C20H34ClFN2O2S — CID 145398482

IUPAC2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide
SMILESC=C(CCNSCC1CCCC(C)C1)NC(=O)COC1CCC(Cl)C(F)C1
InChIInChI=1S/C20H34ClFN2O2S/c1-14-4-3-5-16(10-14)13-27-23-9-8-15(2)24-20(25)12-26-17-6-7-18(21)19(22)11-17/h14,16-19,23H,2-13H2,1H3,(H,24,25)
InChIKeyUKDYWANMMGFQLM-UHFFFAOYSA-N
MW421.02 g/mol
LogP4.59
Rot. Bonds10

About 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide (PubChem CID 145398482) has the molecular formula C20H34ClFN2O2S and a molecular weight of 421.02 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide
PubChem CID145398482
Molecular FormulaC20H34ClFN2O2S
Molecular Weight421.02 g/mol
Exact Mass420.20
IUPAC Name2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide
SMILESC=C(CCNSCC1CCCC(C)C1)NC(=O)COC1CCC(Cl)C(F)C1
InChIInChI=1S/C20H34ClFN2O2S/c1-14-4-3-5-16(10-14)13-27-23-9-8-15(2)24-20(25)12-26-17-6-7-18(21)19(22)11-17/h14,16-19,23H,2-13H2,1H3,(H,24,25)
InChIKeyUKDYWANMMGFQLM-UHFFFAOYSA-N
XLogP4.59
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.02
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide (CID 145398482) is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide is C=C(CCNSCC1CCCC(C)C1)NC(=O)COC1CCC(Cl)C(F)C1.
What is the InChIKey of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide?
The InChIKey is UKDYWANMMGFQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34ClFN2O2S/c1-14-4-3-5-16(10-14)13-27-23-9-8-15(2)24-20(25)12-26-17-6-7-18(21)19(22)11-17/h14,16-19,23H,2-13H2,1H3,(H,24,25).
What are the key properties of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide?
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide has a molecular weight of 421.02 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[4-[(3-methylcyclohexyl)methylsulfanylamino]but-1-en-2-yl]acetamide is sourced from PubChem (CID 145398482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).