ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate

C26H24F3N3O5 — CID 21198422

IUPACethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)C(C(C)O)N(C)c1c(F)c(F)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
InChIInChI=1S/C26H24F3N3O5/c1-4-35-26(34)22(15(2)33)32(3)23-20(27)24(29)31-25(21(23)28)37-19-12-17(13-30)10-11-18(19)36-14-16-8-6-5-7-9-16/h5-12,15,22,33H,4,14H2,1-3H3
InChIKeyNUKQLMASTDSMQR-UHFFFAOYSA-N
MW515.49 g/mol
LogP4.49
Rot. Bonds10

About ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate

ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate (PubChem CID 21198422) has the molecular formula C26H24F3N3O5 and a molecular weight of 515.49 g/mol. Its IUPAC name is ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate
PubChem CID21198422
Molecular FormulaC26H24F3N3O5
Molecular Weight515.49 g/mol
Exact Mass515.17
IUPAC Nameethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate
SMILESCCOC(=O)C(C(C)O)N(C)c1c(F)c(F)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F
InChIInChI=1S/C26H24F3N3O5/c1-4-35-26(34)22(15(2)33)32(3)23-20(27)24(29)31-25(21(23)28)37-19-12-17(13-30)10-11-18(19)36-14-16-8-6-5-7-9-16/h5-12,15,22,33H,4,14H2,1-3H3
InChIKeyNUKQLMASTDSMQR-UHFFFAOYSA-N
XLogP4.49
TPSA104.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.49
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-3-methylbutanoate
CID 21198328
4-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]oxy]-5-ethoxy-5-oxopentanoic acid
CID 21198321
ethyl 4-amino-2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]-4-oxobutanoate
CID 21198444
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]piperazin-1-yl]acetic acid
CID 23441618
methyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]-methylamino]propanoate
CID 18782177
2-[4-[2-(5-cyano-2-phenylmethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]piperazin-1-yl]acetic acid
CID 23441780
2-chloro-6-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[3-(1-methyl-4,5-dihydroimidazol-2-yl)phenoxy]-4-pyridinyl]sulfanyl]-N,N-dimethylbenzamide
CID 150760646
3-ethoxy-4-phenylmethoxybenzonitrile;3-oxobutanoic acid
CID 174551287
ethyl 2-[6-(5-cyano-2-phenylmethoxyphenoxy)-2-[3-(dimethylcarbamoyl)phenoxy]-5-nitropyrimidin-4-yl]oxyacetate
CID 54004808
benzyl 2-(4-cyano-2-ethoxyphenoxy)acetate
CID 27725620
3-ethyl-4-phenylmethoxybenzonitrile
CID 56984010
methyl 1-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5-difluoro-6-[2-(1-methylimidazolidin-2-yl)phenoxy]-4-pyridinyl]oxy]cyclopentane-1-carboxylate
CID 70085134

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate (CID 21198422) is ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate is CCOC(=O)C(C(C)O)N(C)c1c(F)c(F)nc(Oc2cc(C#N)ccc2OCc2ccccc2)c1F.
What is the InChIKey of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate?
The InChIKey is NUKQLMASTDSMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5/c1-4-35-26(34)22(15(2)33)32(3)23-20(27)24(29)31-25(21(23)28)37-19-12-17(13-30)10-11-18(19)36-14-16-8-6-5-7-9-16/h5-12,15,22,33H,4,14H2,1-3H3.
What are the key properties of ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate?
ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate has a molecular weight of 515.49 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(5-cyano-2-phenylmethoxyphenoxy)-3,5,6-trifluoro-4-pyridinyl]-methylamino]-3-hydroxybutanoate is sourced from PubChem (CID 21198422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).