ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate

C20H29F2N3O3 — CID 78318202

IUPACethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3OC(F)F)CC2)CC1
InChIInChI=1S/C20H29F2N3O3/c1-2-27-20(26)25-11-4-5-16(9-14-25)24-12-7-15(8-13-24)17-6-3-10-23-18(17)28-19(21)22/h3,6,10,15-16,19H,2,4-5,7-9,11-14H2,1H3
InChIKeyMIWAPVKACXIBKZ-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.87
Rot. Bonds5

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

ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 78318202) has the molecular formula C20H29F2N3O3 and a molecular weight of 397.47 g/mol. Its IUPAC name is ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID78318202
Molecular FormulaC20H29F2N3O3
Molecular Weight397.47 g/mol
Exact Mass397.22
IUPAC Nameethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(c3cccnc3OC(F)F)CC2)CC1
InChIInChI=1S/C20H29F2N3O3/c1-2-27-20(26)25-11-4-5-16(9-14-25)24-12-7-15(8-13-24)17-6-3-10-23-18(17)28-19(21)22/h3,6,10,15-16,19H,2,4-5,7-9,11-14H2,1H3
InChIKeyMIWAPVKACXIBKZ-UHFFFAOYSA-N
XLogP3.87
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.87
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-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate (CID 78318202) is ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(c3cccnc3OC(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is MIWAPVKACXIBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O3/c1-2-27-20(26)25-11-4-5-16(9-14-25)24-12-7-15(8-13-24)17-6-3-10-23-18(17)28-19(21)22/h3,6,10,15-16,19H,2,4-5,7-9,11-14H2,1H3.
What are the key properties of ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 397.47 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(difluoromethoxy)-3-pyridinyl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 78318202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).