ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C20H32F3N3O3 — CID 123552032

IUPACethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H32F3N3O3/c1-2-29-19(28)25-10-3-5-16(9-14-25)24-12-7-15(8-13-24)17-6-4-11-26(17)18(27)20(21,22)23/h15-17H,2-14H2,1H3
InChIKeyIBTNBWMKMGMRQV-UHFFFAOYSA-N
MW419.49 g/mol
LogP3.26
Rot. Bonds3

About ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123552032) has the molecular formula C20H32F3N3O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123552032
Molecular FormulaC20H32F3N3O3
Molecular Weight419.49 g/mol
Exact Mass419.24
IUPAC Nameethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)C(F)(F)F)CC2)CC1
InChIInChI=1S/C20H32F3N3O3/c1-2-29-19(28)25-10-3-5-16(9-14-25)24-12-7-15(8-13-24)17-6-4-11-26(17)18(27)20(21,22)23/h15-17H,2-14H2,1H3
InChIKeyIBTNBWMKMGMRQV-UHFFFAOYSA-N
XLogP3.26
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123552032) is ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)C(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is IBTNBWMKMGMRQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N3O3/c1-2-29-19(28)25-10-3-5-16(9-14-25)24-12-7-15(8-13-24)17-6-4-11-26(17)18(27)20(21,22)23/h15-17H,2-14H2,1H3.
What are the key properties of ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 419.49 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123552032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).