ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate

C17H14ClF4N3O4 — CID 3514320

IUPACethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(Cl)cn1)(Oc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H14ClF4N3O4/c1-2-28-14(26)16(17(20,21)22,29-12-6-4-11(19)5-7-12)25-15(27)24-13-8-3-10(18)9-23-13/h3-9H,2H2,1H3,(H2,23,24,25,27)
InChIKeyHBOQATYKLUBMPY-UHFFFAOYSA-N
MW435.76 g/mol
LogP3.90
Rot. Bonds6

About ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate

ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate (PubChem CID 3514320) has the molecular formula C17H14ClF4N3O4 and a molecular weight of 435.76 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate
PubChem CID3514320
Molecular FormulaC17H14ClF4N3O4
Molecular Weight435.76 g/mol
Exact Mass435.06
IUPAC Nameethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate
SMILESCCOC(=O)C(NC(=O)Nc1ccc(Cl)cn1)(Oc1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C17H14ClF4N3O4/c1-2-28-14(26)16(17(20,21)22,29-12-6-4-11(19)5-7-12)25-15(27)24-13-8-3-10(18)9-23-13/h3-9H,2H2,1H3,(H2,23,24,25,27)
InChIKeyHBOQATYKLUBMPY-UHFFFAOYSA-N
XLogP3.90
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.76
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate with MolForge

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Related Compounds

N-(5-chloropyridin-2-yl)-2-phenoxyacetamide
CID 738246
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 2129011
2-(4-chlorophenoxy)-N-(5-chloropyridin-2-yl)acetamide
CID 646465
2-(2-chlorophenoxy)-N-(5-chloro-2-pyridinyl)acetamide
CID 883796
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 3-phenoxypropanoate
CID 2109809
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2-methoxyphenoxy)propanoate
CID 2376140
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(2-methoxyanilino)propanoate
CID 2418919
[(3,5-Dichloropyridin-2-YL)carbamoyl]methyl 4-(4-methoxyphenoxy)butanoate
CID 7147002
[2-[(5-Chloro-2-pyridinyl)amino]-2-oxoethyl] 3-(4-ethoxyphenoxy)propanoate
CID 17550691
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2086196
[2-[(5-Chloropyridin-2-yl)amino]-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2093783
[2-[(3,5-Dichloropyridin-2-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 2381183

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
The IUPAC name of ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate (CID 3514320) is ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate.
What is the SMILES notation for ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
The canonical SMILES for ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate is CCOC(=O)C(NC(=O)Nc1ccc(Cl)cn1)(Oc1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
The InChIKey is HBOQATYKLUBMPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF4N3O4/c1-2-28-14(26)16(17(20,21)22,29-12-6-4-11(19)5-7-12)25-15(27)24-13-8-3-10(18)9-23-13/h3-9H,2H2,1H3,(H2,23,24,25,27).
What are the key properties of ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate?
ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate has a molecular weight of 435.76 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-2-pyridinyl)carbamoylamino]-3,3,3-trifluoro-2-(4-fluorophenoxy)propanoate is sourced from PubChem (CID 3514320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).