[(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

C22H21F3N4O3 — CID 66996924

IUPAC[(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C/C(=O)O[C@@H](C)c3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3/c1-14(2)31-18-11-16(10-17(12-18)22(23,24)25)21-27-13-29(28-21)9-7-20(30)32-15(3)19-6-4-5-8-26-19/h4-15H,1-3H3/b9-7+/t15-/m0/s1
InChIKeyFXAUFKYJNYHRHO-HEWZJLJBSA-N
MW446.43 g/mol
LogP4.92
Rot. Bonds7

About [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate

[(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (PubChem CID 66996924) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.

Molecular Properties

Compound Name[(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
PubChem CID66996924
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name[(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
SMILESCC(C)Oc1cc(-c2ncn(/C=C/C(=O)O[C@@H](C)c3ccccn3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C22H21F3N4O3/c1-14(2)31-18-11-16(10-17(12-18)22(23,24)25)21-27-13-29(28-21)9-7-20(30)32-15(3)19-6-4-5-8-26-19/h4-15H,1-3H3/b9-7+/t15-/m0/s1
InChIKeyFXAUFKYJNYHRHO-HEWZJLJBSA-N
XLogP4.92
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[4-(3-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]pyrazole-3-carb oxylate
CID 15988935
5-[3-[4-Ethoxy-3-(trifluoromethyl)phenyl]-5-(methoxymethyl)-1,2,4-triazol-4-yl]-2-methoxypyridine
CID 44579402
Ethyl 6-[3-(trifluoromethyl)phenoxy]imidazo[1,2-b]pyridazine-2-carboxylate
CID 2815680
propan-2-yl (E)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386132
propan-2-yl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386130
propan-2-yl (Z)-3-[3-[3-[2-(dimethylamino)ethoxy]-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386131
(Z)-isopropyl 3-(3-(2-isopropoxy-6-(trifluoromethyl)pyridin-4-yl)-1H-1,2,4-triazol-1-yl)acrylate
CID 53386231
pyridin-2-ylmethyl (Z)-3-[3-[2-propan-2-yloxy-6-(trifluoromethyl)pyridin-4-yl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386234
pyridin-2-ylmethyl (Z)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386235
propan-2-yl (Z)-3-[3-[3-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate
CID 53386285
Isopropyl 5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 1140761
2-[4-(2-Methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]-4-[3-(trifluoromethoxy)phenyl]pyridine
CID 134807626

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The IUPAC name of [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate (CID 66996924) is [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate.
What is the SMILES notation for [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The canonical SMILES for [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is CC(C)Oc1cc(-c2ncn(/C=C/C(=O)O[C@@H](C)c3ccccn3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
The InChIKey is FXAUFKYJNYHRHO-HEWZJLJBSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-14(2)31-18-11-16(10-17(12-18)22(23,24)25)21-27-13-29(28-21)9-7-20(30)32-15(3)19-6-4-5-8-26-19/h4-15H,1-3H3/b9-7+/t15-/m0/s1.
What are the key properties of [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate?
[(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate has a molecular weight of 446.43 g/mol, XLogP of 4.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-pyridin-2-ylethyl] (E)-3-[3-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoate is sourced from PubChem (CID 66996924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).