ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate

C20H15ClF7N3O2 — CID 171842723

IUPACethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
SMILESCCOC(=O)C(C(/C=C(\N)C(F)(F)F)=N/c1ccc(C(F)(F)F)cc1)c1ncc(Cl)cc1F
InChIInChI=1S/C20H15ClF7N3O2/c1-2-33-18(32)16(17-13(22)7-11(21)9-30-17)14(8-15(29)20(26,27)28)31-12-5-3-10(4-6-12)19(23,24)25/h3-9,16H,2,29H2,1H3/b15-8-,31-14+
InChIKeyYHUCQBFATYCDSR-MBAUUZOMSA-N
MW497.80 g/mol
LogP5.72
Rot. Bonds6

About ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate

ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate (PubChem CID 171842723) has the molecular formula C20H15ClF7N3O2 and a molecular weight of 497.80 g/mol. Its IUPAC name is ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate.

Molecular Properties

Compound Nameethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
PubChem CID171842723
Molecular FormulaC20H15ClF7N3O2
Molecular Weight497.80 g/mol
Exact Mass497.07
IUPAC Nameethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate
SMILESCCOC(=O)C(C(/C=C(\N)C(F)(F)F)=N/c1ccc(C(F)(F)F)cc1)c1ncc(Cl)cc1F
InChIInChI=1S/C20H15ClF7N3O2/c1-2-33-18(32)16(17-13(22)7-11(21)9-30-17)14(8-15(29)20(26,27)28)31-12-5-3-10(4-6-12)19(23,24)25/h3-9,16H,2,29H2,1H3/b15-8-,31-14+
InChIKeyYHUCQBFATYCDSR-MBAUUZOMSA-N
XLogP5.72
TPSA77.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.80
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
The IUPAC name of ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate (CID 171842723) is ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate.
What is the SMILES notation for ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
The canonical SMILES for ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate is CCOC(=O)C(C(/C=C(\N)C(F)(F)F)=N/c1ccc(C(F)(F)F)cc1)c1ncc(Cl)cc1F.
What is the InChIKey of ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
The InChIKey is YHUCQBFATYCDSR-MBAUUZOMSA-N. The full InChI is InChI=1S/C20H15ClF7N3O2/c1-2-33-18(32)16(17-13(22)7-11(21)9-30-17)14(8-15(29)20(26,27)28)31-12-5-3-10(4-6-12)19(23,24)25/h3-9,16H,2,29H2,1H3/b15-8-,31-14+.
What are the key properties of ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate?
ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate has a molecular weight of 497.80 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-5-amino-2-(5-chloro-3-fluoro-2-pyridinyl)-6,6,6-trifluoro-3-[4-(trifluoromethyl)phenyl]iminohex-4-enoate is sourced from PubChem (CID 171842723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).