2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide

C19H30ClF3N4O4 — CID 145398530

IUPAC2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide
SMILESC=C(CCNC(=O)COC1CCC(Cl)C(F)C1)NC(=O)COC1CNC(C(F)F)CN1
InChIInChI=1S/C19H30ClF3N4O4/c1-11(27-17(29)10-31-18-8-25-15(7-26-18)19(22)23)4-5-24-16(28)9-30-12-2-3-13(20)14(21)6-12/h12-15,18-19,25-26H,1-10H2,(H,24,28)(H,27,29)
InChIKeyIHBLASPMPYNMLA-UHFFFAOYSA-N
MW470.92 g/mol
LogP0.81
Rot. Bonds11

About 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide

2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide (PubChem CID 145398530) has the molecular formula C19H30ClF3N4O4 and a molecular weight of 470.92 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide
PubChem CID145398530
Molecular FormulaC19H30ClF3N4O4
Molecular Weight470.92 g/mol
Exact Mass470.19
IUPAC Name2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide
SMILESC=C(CCNC(=O)COC1CCC(Cl)C(F)C1)NC(=O)COC1CNC(C(F)F)CN1
InChIInChI=1S/C19H30ClF3N4O4/c1-11(27-17(29)10-31-18-8-25-15(7-26-18)19(22)23)4-5-24-16(28)9-30-12-2-3-13(20)14(21)6-12/h12-15,18-19,25-26H,1-10H2,(H,24,28)(H,27,29)
InChIKeyIHBLASPMPYNMLA-UHFFFAOYSA-N
XLogP0.81
TPSA100.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide (CID 145398530) is 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide is C=C(CCNC(=O)COC1CCC(Cl)C(F)C1)NC(=O)COC1CNC(C(F)F)CN1.
What is the InChIKey of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide?
The InChIKey is IHBLASPMPYNMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30ClF3N4O4/c1-11(27-17(29)10-31-18-8-25-15(7-26-18)19(22)23)4-5-24-16(28)9-30-12-2-3-13(20)14(21)6-12/h12-15,18-19,25-26H,1-10H2,(H,24,28)(H,27,29).
What are the key properties of 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide?
2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide has a molecular weight of 470.92 g/mol, XLogP of 0.81, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorocyclohexyl)oxy-N-[3-[[2-[5-(difluoromethyl)piperazin-2-yl]oxyacetyl]amino]but-3-enyl]acetamide is sourced from PubChem (CID 145398530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).