1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone

C27H32F3N5O3 — CID 166079015

IUPAC1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone
SMILESC/C=C1/C(C(F)(F)F)=CC(CNCCOC)=CN1C(=O)Cc1cccc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C27H32F3N5O3/c1-4-23-22(27(28,29)30)11-20(14-31-8-9-37-3)15-35(23)25(36)12-19-6-5-7-21(10-19)26(16-38-17-26)13-24-33-32-18-34(24)2/h4-7,10-11,15,18,31H,8-9,12-14,16-17H2,1-3H3/b23-4-
InChIKeySAZVGKGNXVDJGW-WVHIBCRRSA-N
MW531.58 g/mol
LogP3.22
Rot. Bonds10

About 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone

1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone (PubChem CID 166079015) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone
PubChem CID166079015
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone
SMILESC/C=C1/C(C(F)(F)F)=CC(CNCCOC)=CN1C(=O)Cc1cccc(C2(Cc3nncn3C)COC2)c1
InChIInChI=1S/C27H32F3N5O3/c1-4-23-22(27(28,29)30)11-20(14-31-8-9-37-3)15-35(23)25(36)12-19-6-5-7-21(10-19)26(16-38-17-26)13-24-33-32-18-34(24)2/h4-7,10-11,15,18,31H,8-9,12-14,16-17H2,1-3H3/b23-4-
InChIKeySAZVGKGNXVDJGW-WVHIBCRRSA-N
XLogP3.22
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.58
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
The IUPAC name of 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone (CID 166079015) is 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone.
What is the SMILES notation for 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
The canonical SMILES for 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone is C/C=C1/C(C(F)(F)F)=CC(CNCCOC)=CN1C(=O)Cc1cccc(C2(Cc3nncn3C)COC2)c1.
What is the InChIKey of 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
The InChIKey is SAZVGKGNXVDJGW-WVHIBCRRSA-N. The full InChI is InChI=1S/C27H32F3N5O3/c1-4-23-22(27(28,29)30)11-20(14-31-8-9-37-3)15-35(23)25(36)12-19-6-5-7-21(10-19)26(16-38-17-26)13-24-33-32-18-34(24)2/h4-7,10-11,15,18,31H,8-9,12-14,16-17H2,1-3H3/b23-4-.
What are the key properties of 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone?
1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone has a molecular weight of 531.58 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2Z)-2-ethylidene-5-[(2-methoxyethylamino)methyl]-3-(trifluoromethyl)-1-pyridinyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]ethanone is sourced from PubChem (CID 166079015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).