[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

C18H17ClF2N2O5 — CID 9013918

IUPAC[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1cc(CCNC(=O)COC(=O)c2cccnc2Cl)ccc1OC(F)F
InChIInChI=1S/C18H17ClF2N2O5/c1-26-14-9-11(4-5-13(14)28-18(20)21)6-8-22-15(24)10-27-17(25)12-3-2-7-23-16(12)19/h2-5,7,9,18H,6,8,10H2,1H3,(H,22,24)
InChIKeyMHLJFEWTBWBXCV-UHFFFAOYSA-N
MW414.79 g/mol
LogP2.86
Rot. Bonds9

About [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate

[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (PubChem CID 9013918) has the molecular formula C18H17ClF2N2O5 and a molecular weight of 414.79 g/mol. Its IUPAC name is [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
PubChem CID9013918
Molecular FormulaC18H17ClF2N2O5
Molecular Weight414.79 g/mol
Exact Mass414.08
IUPAC Name[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
SMILESCOc1cc(CCNC(=O)COC(=O)c2cccnc2Cl)ccc1OC(F)F
InChIInChI=1S/C18H17ClF2N2O5/c1-26-14-9-11(4-5-13(14)28-18(20)21)6-8-22-15(24)10-27-17(25)12-3-2-7-23-16(12)19/h2-5,7,9,18H,6,8,10H2,1H3,(H,22,24)
InChIKeyMHLJFEWTBWBXCV-UHFFFAOYSA-N
XLogP2.86
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.79
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,4-difluorobenzoate
CID 9200274
[2-[2-(2-methoxyphenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013830
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] thiophene-2-carboxylate
CID 9199439
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013807
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 3,4-difluorobenzoate
CID 9490830
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013762
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 2-phenylsulfanylpyridine-3-carboxylate
CID 42979482
2-(2-chloro-5-methylphenoxy)-N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]acetamide
CID 9482433
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 16595475
4-(difluoromethoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-methoxybenzamide
CID 9246064
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 2-(difluoromethoxy)benzoate
CID 7609921
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 9341699

Frequently Asked Questions

What is the IUPAC name of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate (CID 9013918) is [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is COc1cc(CCNC(=O)COC(=O)c2cccnc2Cl)ccc1OC(F)F.
What is the InChIKey of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is MHLJFEWTBWBXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF2N2O5/c1-26-14-9-11(4-5-13(14)28-18(20)21)6-8-22-15(24)10-27-17(25)12-3-2-7-23-16(12)19/h2-5,7,9,18H,6,8,10H2,1H3,(H,22,24).
What are the key properties of [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate?
[2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 414.79 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 9013918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).