ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate

C17H27F3N6O3 — CID 111046689

IUPACethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C17H27F3N6O3/c1-3-29-15(27)26-9-4-12(5-10-26)24-14(21)23-7-6-16(28,17(18,19)20)13-22-8-11-25(13)2/h8,11-12,28H,3-7,9-10H2,1-2H3,(H3,21,23,24)
InChIKeyAQKPYVBUVBUGME-UHFFFAOYSA-N
MW420.44 g/mol
LogP1.09
Rot. Bonds6

About ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111046689) has the molecular formula C17H27F3N6O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111046689
Molecular FormulaC17H27F3N6O3
Molecular Weight420.44 g/mol
Exact Mass420.21
IUPAC Nameethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)CC1
InChIInChI=1S/C17H27F3N6O3/c1-3-29-15(27)26-9-4-12(5-10-26)24-14(21)23-7-6-16(28,17(18,19)20)13-22-8-11-25(13)2/h8,11-12,28H,3-7,9-10H2,1-2H3,(H3,21,23,24)
InChIKeyAQKPYVBUVBUGME-UHFFFAOYSA-N
XLogP1.09
TPSA118.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

US10030012, Example 13
CID 78318803
tert-butyl 3-(1-methyl-1H-imidazol-2-yl)piperazine-1-carboxylate
CID 102555143
tert-butyl (3S)-3-[[cyclopropyl-(1-methylimidazol-2-yl)methyl]amino]piperidine-1-carboxylate
CID 86801154
ethyl 4-[[(1S)-1-(1-methylimidazol-2-yl)butyl]amino]piperidine-1-carboxylate
CID 95126109
Tert-butyl 3-(dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylate
CID 66660479
3-(Dimethylamino)-3-[2-[[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethoxy]carbonylamino]ethyl]azetidine-1-carboxylic acid
CID 66661095
[2,2,2-trifluoro-1-(1-methylimidazol-2-yl)ethyl] N-[2-[3-(dimethylamino)azetidin-3-yl]ethyl]carbamate
CID 86661341
(3R)-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(2,2,2-trifluoroethyl)imidazol-2-yl]propan-1-one
CID 122546696
tert-butyl N-(5,5,5-trifluoro-1-hydroxy-1-imidazol-1-ylpentan-2-yl)carbamate
CID 154956450
3-Hydroxy-1-[4-(methylamino)piperidin-1-yl]-3-[1-(3,3,3-trifluoropropyl)imidazol-2-yl]propan-1-one
CID 154967396
3-[1-(Difluoromethyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 162569400
3-[1-(2-Fluoro-2-methylpropyl)imidazol-2-yl]-3-hydroxy-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 164050285

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate (CID 111046689) is ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(N)=N/CCC(O)(c2nccn2C)C(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is AQKPYVBUVBUGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N6O3/c1-3-29-15(27)26-9-4-12(5-10-26)24-14(21)23-7-6-16(28,17(18,19)20)13-22-8-11-25(13)2/h8,11-12,28H,3-7,9-10H2,1-2H3,(H3,21,23,24).
What are the key properties of ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 420.44 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N'-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]carbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111046689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).