ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate

C21H30F3N3O3 — CID 78319057

IUPACethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cc(C(F)(F)F)cnc3OC)CC2)CC1
InChIInChI=1S/C21H30F3N3O3/c1-3-30-20(28)27-9-4-5-17(8-12-27)26-10-6-15(7-11-26)18-13-16(21(22,23)24)14-25-19(18)29-2/h13-15,17H,3-12H2,1-2H3
InChIKeyDISBBHRZWUEUSE-UHFFFAOYSA-N
MW429.48 g/mol
LogP4.30
Rot. Bonds4

About ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78319057) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78319057
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC Nameethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cc(C(F)(F)F)cnc3OC)CC2)CC1
InChIInChI=1S/C21H30F3N3O3/c1-3-30-20(28)27-9-4-5-17(8-12-27)26-10-6-15(7-11-26)18-13-16(21(22,23)24)14-25-19(18)29-2/h13-15,17H,3-12H2,1-2H3
InChIKeyDISBBHRZWUEUSE-UHFFFAOYSA-N
XLogP4.30
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (CID 78319057) is ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cc(C(F)(F)F)cnc3OC)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is DISBBHRZWUEUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O3/c1-3-30-20(28)27-9-4-5-17(8-12-27)26-10-6-15(7-11-26)18-13-16(21(22,23)24)14-25-19(18)29-2/h13-15,17H,3-12H2,1-2H3.
What are the key properties of ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 429.48 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78319057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).