ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate

C16H17F3N4O2 — CID 54568628

IUPACethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccc(C(F)(F)F)ccc-3n2)CC1
InChIInChI=1S/C16H17F3N4O2/c1-2-25-15(24)23-9-7-22(8-10-23)14-20-12-5-3-11(16(17,18)19)4-6-13(12)21-14/h3-6H,2,7-10H2,1H3
InChIKeyZVPZCSCPRDCQHK-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.88
Rot. Bonds2

About ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate

ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate (PubChem CID 54568628) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate
PubChem CID54568628
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Nameethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2nc3ccc(C(F)(F)F)ccc-3n2)CC1
InChIInChI=1S/C16H17F3N4O2/c1-2-25-15(24)23-9-7-22(8-10-23)14-20-12-5-3-11(16(17,18)19)4-6-13(12)21-14/h3-6H,2,7-10H2,1H3
InChIKeyZVPZCSCPRDCQHK-UHFFFAOYSA-N
XLogP2.88
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[5-[4-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112957157
ethyl 4-[bis[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 18348177
ethyl 4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 155980463
ethyl 4-[4,6-bis(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 2747411
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
ethyl 4-[4-methyl-6-(pyridin-4-ylmethylamino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 112919741
ethyl 4-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl]piperazine-1-carboxylate
CID 108531691
ethyl 4-[1-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperidine-1-carboxylate
CID 46448992
ethyl 4-(5-bromo-6-methyl-2-pyridinyl)piperazine-1-carboxylate
CID 103915053
ethyl 4-[2-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 112897882
2,2,2-trifluoroethyl 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
CID 47085107
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate (CID 54568628) is ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2nc3ccc(C(F)(F)F)ccc-3n2)CC1.
What is the InChIKey of ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate?
The InChIKey is ZVPZCSCPRDCQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-2-25-15(24)23-9-7-22(8-10-23)14-20-12-5-3-11(16(17,18)19)4-6-13(12)21-14/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate?
ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate has a molecular weight of 354.33 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-(trifluoromethyl)cyclohepta[d]imidazol-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 54568628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).