1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate

C24H28F3N3O4 — CID 146577514

IUPAC1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate
SMILESC=C(O/C(C)=N/C)c1cc(C)ccc1C(=O)N(CC)[C@@H](C)COc1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C24H28F3N3O4/c1-7-30(16(3)14-32-22-11-9-19(13-29-22)34-24(25,26)27)23(31)20-10-8-15(2)12-21(20)17(4)33-18(5)28-6/h8-13,16H,4,7,14H2,1-3,5-6H3/b28-18+/t16-/m0/s1
InChIKeyMWQFUWQKCPJRQB-JKHILCHESA-N
MW479.50 g/mol
LogP5.25
Rot. Bonds9

About 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate

1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate (PubChem CID 146577514) has the molecular formula C24H28F3N3O4 and a molecular weight of 479.50 g/mol. Its IUPAC name is 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate.

Molecular Properties

Compound Name1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate
PubChem CID146577514
Molecular FormulaC24H28F3N3O4
Molecular Weight479.50 g/mol
Exact Mass479.20
IUPAC Name1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate
SMILESC=C(O/C(C)=N/C)c1cc(C)ccc1C(=O)N(CC)[C@@H](C)COc1ccc(OC(F)(F)F)cn1
InChIInChI=1S/C24H28F3N3O4/c1-7-30(16(3)14-32-22-11-9-19(13-29-22)34-24(25,26)27)23(31)20-10-8-15(2)12-21(20)17(4)33-18(5)28-6/h8-13,16H,4,7,14H2,1-3,5-6H3/b28-18+/t16-/m0/s1
InChIKeyMWQFUWQKCPJRQB-JKHILCHESA-N
XLogP5.25
TPSA73.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate?
The IUPAC name of 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate (CID 146577514) is 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate.
What is the SMILES notation for 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate?
The canonical SMILES for 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate is C=C(O/C(C)=N/C)c1cc(C)ccc1C(=O)N(CC)[C@@H](C)COc1ccc(OC(F)(F)F)cn1.
What is the InChIKey of 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate?
The InChIKey is MWQFUWQKCPJRQB-JKHILCHESA-N. The full InChI is InChI=1S/C24H28F3N3O4/c1-7-30(16(3)14-32-22-11-9-19(13-29-22)34-24(25,26)27)23(31)20-10-8-15(2)12-21(20)17(4)33-18(5)28-6/h8-13,16H,4,7,14H2,1-3,5-6H3/b28-18+/t16-/m0/s1.
What are the key properties of 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate?
1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate has a molecular weight of 479.50 g/mol, XLogP of 5.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[ethyl-[(2S)-1-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]propan-2-yl]carbamoyl]-5-methylphenyl]ethenyl N-methylethanimidate is sourced from PubChem (CID 146577514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).