methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

C22H21ClFN5O5 — CID 58230995

IUPACmethyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cn2)CC1
InChIInChI=1S/C22H21ClFN5O5/c1-32-21(31)12-2-6-15(7-3-12)33-18-9-5-14(11-25-18)26-19(30)20-28-29-22(34-20)27-13-4-8-17(24)16(23)10-13/h4-5,8-12,15H,2-3,6-7H2,1H3,(H,26,30)(H,27,29)
InChIKeyJPWJLPHHFXBEDT-UHFFFAOYSA-N
MW489.89 g/mol
LogP4.36
Rot. Bonds7

About methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate

methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 58230995) has the molecular formula C22H21ClFN5O5 and a molecular weight of 489.89 g/mol. Its IUPAC name is methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
PubChem CID58230995
Molecular FormulaC22H21ClFN5O5
Molecular Weight489.89 g/mol
Exact Mass489.12
IUPAC Namemethyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cn2)CC1
InChIInChI=1S/C22H21ClFN5O5/c1-32-21(31)12-2-6-15(7-3-12)33-18-9-5-14(11-25-18)26-19(30)20-28-29-22(34-20)27-13-4-8-17(24)16(23)10-13/h4-5,8-12,15H,2-3,6-7H2,1H3,(H,26,30)(H,27,29)
InChIKeyJPWJLPHHFXBEDT-UHFFFAOYSA-N
XLogP4.36
TPSA128.47 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.89
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 58230995) is methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)C1CCC(Oc2ccc(NC(=O)c3nnc(Nc4ccc(F)c(Cl)c4)o3)cn2)CC1.
What is the InChIKey of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
The InChIKey is JPWJLPHHFXBEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN5O5/c1-32-21(31)12-2-6-15(7-3-12)33-18-9-5-14(11-25-18)26-19(30)20-28-29-22(34-20)27-13-4-8-17(24)16(23)10-13/h4-5,8-12,15H,2-3,6-7H2,1H3,(H,26,30)(H,27,29).
What are the key properties of methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate?
methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 489.89 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-[[5-(3-chloro-4-fluoroanilino)-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 58230995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).