4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide

C19H31ClFN3O4 — CID 171057529

IUPAC4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC1CCC(C(=O)NCC2CNCO2)CC1
InChIInChI=1S/C19H31ClFN3O4/c20-16-6-5-14(7-17(16)21)27-10-18(25)24-13-3-1-12(2-4-13)19(26)23-9-15-8-22-11-28-15/h12-17,22H,1-11H2,(H,23,26)(H,24,25)
InChIKeyLATKSYXCTJDJQB-UHFFFAOYSA-N
MW419.93 g/mol
LogP1.24
Rot. Bonds7

About 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide

4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide (PubChem CID 171057529) has the molecular formula C19H31ClFN3O4 and a molecular weight of 419.93 g/mol. Its IUPAC name is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide
PubChem CID171057529
Molecular FormulaC19H31ClFN3O4
Molecular Weight419.93 g/mol
Exact Mass419.20
IUPAC Name4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide
SMILESO=C(COC1CCC(Cl)C(F)C1)NC1CCC(C(=O)NCC2CNCO2)CC1
InChIInChI=1S/C19H31ClFN3O4/c20-16-6-5-14(7-17(16)21)27-10-18(25)24-13-3-1-12(2-4-13)19(26)23-9-15-8-22-11-28-15/h12-17,22H,1-11H2,(H,23,26)(H,24,25)
InChIKeyLATKSYXCTJDJQB-UHFFFAOYSA-N
XLogP1.24
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide (CID 171057529) is 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide is O=C(COC1CCC(Cl)C(F)C1)NC1CCC(C(=O)NCC2CNCO2)CC1.
What is the InChIKey of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide?
The InChIKey is LATKSYXCTJDJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31ClFN3O4/c20-16-6-5-14(7-17(16)21)27-10-18(25)24-13-3-1-12(2-4-13)19(26)23-9-15-8-22-11-28-15/h12-17,22H,1-11H2,(H,23,26)(H,24,25).
What are the key properties of 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide?
4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide has a molecular weight of 419.93 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chloro-3-fluorocyclohexyl)oxyacetyl]amino]-N-(1,3-oxazolidin-5-ylmethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 171057529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).