4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide

C20H27F3N2O4 — CID 51959294

IUPAC4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1OC
InChIInChI=1S/C20H27F3N2O4/c1-3-4-10-29-16-9-8-14(12-17(16)28-2)19(27)25-24-18(26)13-6-5-7-15(11-13)20(21,22)23/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,24,26)(H,25,27)/t13-,15+/m0/s1
InChIKeyOBSBXFDFDBXANA-DZGCQCFKSA-N
MW416.44 g/mol
LogP4.00
Rot. Bonds7

About 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide

4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide (PubChem CID 51959294) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide.

Molecular Properties

Compound Name4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide
PubChem CID51959294
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide
SMILESCCCCOc1ccc(C(=O)NNC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1OC
InChIInChI=1S/C20H27F3N2O4/c1-3-4-10-29-16-9-8-14(12-17(16)28-2)19(27)25-24-18(26)13-6-5-7-15(11-13)20(21,22)23/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,24,26)(H,25,27)/t13-,15+/m0/s1
InChIKeyOBSBXFDFDBXANA-DZGCQCFKSA-N
XLogP4.00
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(4-butoxy-3-methoxybenzoyl)hydrazinyl]-2-oxoethyl]cyclohexanecarboxamide
CID 24553492
N'-(4-butoxy-3-methoxybenzoyl)-3-ethoxy-4-methoxybenzohydrazide
CID 24553442
N'-benzoyl-4-butoxy-3-methoxybenzohydrazide
CID 9440054
N'-(3-methoxy-4-propoxybenzoyl)-1-(4-methylbenzoyl)piperidine-3-carbohydrazide
CID 55624623
4-butoxy-N-[2-(cyclopropanecarbonylamino)ethyl]-3-methoxybenzamide
CID 51153166
3-methoxy-N-[2-[(3-methoxy-4-octoxybenzoyl)amino]cyclopentyl]-4-octoxybenzamide
CID 54538637
4-butoxy-N'-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-3-methoxybenzohydrazide
CID 86957152
N'-(4-butoxy-3-methoxybenzoyl)-2-hydroxy-4-methylbenzohydrazide
CID 31715670
N'-(4-butoxy-3-methoxybenzoyl)-3,4,5-triethoxybenzohydrazide
CID 25442347
4-butoxy-N'-[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]-3-methoxybenzohydrazide
CID 8938936
N'-(cyclohexanecarbonyl)-3,4-diethoxybenzohydrazide
CID 912683
(3-fluoro-4-methoxyphenyl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105097261

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide?
The IUPAC name of 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide (CID 51959294) is 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide.
What is the SMILES notation for 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide?
The canonical SMILES for 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide is CCCCOc1ccc(C(=O)NNC(=O)[C@H]2CCC[C@@H](C(F)(F)F)C2)cc1OC.
What is the InChIKey of 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide?
The InChIKey is OBSBXFDFDBXANA-DZGCQCFKSA-N. The full InChI is InChI=1S/C20H27F3N2O4/c1-3-4-10-29-16-9-8-14(12-17(16)28-2)19(27)25-24-18(26)13-6-5-7-15(11-13)20(21,22)23/h8-9,12-13,15H,3-7,10-11H2,1-2H3,(H,24,26)(H,25,27)/t13-,15+/m0/s1.
What are the key properties of 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide?
4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide has a molecular weight of 416.44 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-methoxy-N'-[(1S,3R)-3-(trifluoromethyl)cyclohexanecarbonyl]benzohydrazide is sourced from PubChem (CID 51959294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).