1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone

C23H27F3N4O3 — CID 4689630

IUPAC1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone
SMILESCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C23H27F3N4O3/c1-15-5-4-6-16(2)30(15)22(31)14-33-19-9-7-17(11-20(19)32-3)12-28-29-21-10-8-18(13-27-21)23(24,25)26/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,29)
InChIKeyGHLGPUAORZUROG-UHFFFAOYSA-N
MW464.49 g/mol
LogP4.72
Rot. Bonds7

About 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone

1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone (PubChem CID 4689630) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone.

Molecular Properties

Compound Name1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone
PubChem CID4689630
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone
SMILESCOc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1C(C)CCCC1C
InChIInChI=1S/C23H27F3N4O3/c1-15-5-4-6-16(2)30(15)22(31)14-33-19-9-7-17(11-20(19)32-3)12-28-29-21-10-8-18(13-27-21)23(24,25)26/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,29)
InChIKeyGHLGPUAORZUROG-UHFFFAOYSA-N
XLogP4.72
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-[2-methoxy-4-[(Z)-[[2-nitro-4-(trifluoromethyl)phenyl]hydrazinylidene]methyl]phenoxy]ethanone
CID 26058782
2-[2-methoxy-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N-(4-methylphenyl)acetamide
CID 126109798
2-[4-[(1H-benzimidazol-2-ylhydrazinylidene)methyl]-2-methoxyphenoxy]-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 5171925
5-[[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]methyl]furan-2-carboxylic acid
CID 3482441
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
CID 126080463
5-(trifluoromethyl)-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 18229276
ethyl 2-[2-iodo-4-[(Z)-[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]acetate
CID 126114474
2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethanone
CID 32703213
2-[2-bromo-6-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]-N,N-dimethylacetamide
CID 4856004
2-[4-[(Z)-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]-2-methoxyphenoxy]acetamide
CID 9216919
N-[(Z)-[4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 26888690
2-[2-methoxy-4-[[(5-nitro-2-pyridinyl)hydrazinylidene]methyl]phenoxy]acetic acid
CID 3129184

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone?
The IUPAC name of 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone (CID 4689630) is 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone.
What is the SMILES notation for 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone?
The canonical SMILES for 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone is COc1cc(C=NNc2ccc(C(F)(F)F)cn2)ccc1OCC(=O)N1C(C)CCCC1C.
What is the InChIKey of 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone?
The InChIKey is GHLGPUAORZUROG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-15-5-4-6-16(2)30(15)22(31)14-33-19-9-7-17(11-20(19)32-3)12-28-29-21-10-8-18(13-27-21)23(24,25)26/h7-13,15-16H,4-6,14H2,1-3H3,(H,27,29).
What are the key properties of 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone?
1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone has a molecular weight of 464.49 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpiperidin-1-yl)-2-[2-methoxy-4-[[[5-(trifluoromethyl)-2-pyridinyl]hydrazinylidene]methyl]phenoxy]ethanone is sourced from PubChem (CID 4689630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).