ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

C18H27F3N4O2 — CID 78318314

IUPACethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H27F3N4O2/c1-2-27-17(26)24-10-3-4-14(6-13-24)23-11-7-15(8-12-23)25-16(5-9-22-25)18(19,20)21/h5,9,14-15H,2-4,6-8,10-13H2,1H3
InChIKeyDEZNYIIERUVVBD-UHFFFAOYSA-N
MW388.43 g/mol
LogP3.55
Rot. Bonds3

About ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318314) has the molecular formula C18H27F3N4O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318314
Molecular FormulaC18H27F3N4O2
Molecular Weight388.43 g/mol
Exact Mass388.21
IUPAC Nameethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(n3nccc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C18H27F3N4O2/c1-2-27-17(26)24-10-3-4-14(6-13-24)23-11-7-15(8-12-23)25-16(5-9-22-25)18(19,20)21/h5,9,14-15H,2-4,6-8,10-13H2,1H3
InChIKeyDEZNYIIERUVVBD-UHFFFAOYSA-N
XLogP3.55
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-[[2-[3-(trifluoromethyl)pyrazol-1-yl]acetyl]hydrazinylidene]piperidine-1-carboxylate
CID 3608528
US10030012, Example 81
CID 78318447
US10030012, Example 82
CID 78318448
US10030012, Example 4
CID 78318736
US10030012, Example 12
CID 78318802
US10030012, Example 14
CID 78318804
US10030012, Example 16
CID 78318806
US10030012, Example 20
CID 78318868
US10030012, Example 27
CID 78318933
US10030012, Example 28
CID 78318934
1-[4-[3-(Trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]ethanone
CID 132345337
tert-Butyl 4-[3-(trifluoromethyl)-1H-pyrazol-1-yl]piperidine-1-carboxylate
CID 71226536

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 78318314) is ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(n3nccc3C(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is DEZNYIIERUVVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N4O2/c1-2-27-17(26)24-10-3-4-14(6-13-24)23-11-7-15(8-12-23)25-16(5-9-22-25)18(19,20)21/h5,9,14-15H,2-4,6-8,10-13H2,1H3.
What are the key properties of ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 388.43 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).