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

C20H34F3N3O2 — CID 123539313

IUPACethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3CC(F)(F)F)CC2)CC1
InChIInChI=1S/C20H34F3N3O2/c1-2-28-19(27)25-10-3-5-17(9-14-25)24-12-7-16(8-13-24)18-6-4-11-26(18)15-20(21,22)23/h16-18H,2-15H2,1H3
InChIKeyMGJUIDKDJPWJKV-UHFFFAOYSA-N
MW405.51 g/mol
LogP3.74
Rot. Bonds4

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

ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123539313) has the molecular formula C20H34F3N3O2 and a molecular weight of 405.51 g/mol. Its IUPAC name is ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123539313
Molecular FormulaC20H34F3N3O2
Molecular Weight405.51 g/mol
Exact Mass405.26
IUPAC Nameethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3CC(F)(F)F)CC2)CC1
InChIInChI=1S/C20H34F3N3O2/c1-2-28-19(27)25-10-3-5-17(9-14-25)24-12-7-16(8-13-24)18-6-4-11-26(18)15-20(21,22)23/h16-18H,2-15H2,1H3
InChIKeyMGJUIDKDJPWJKV-UHFFFAOYSA-N
XLogP3.74
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.51
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate with MolForge

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Related Compounds

2,2,2-Trifluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598944
2,2-Difluoroethyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598971
2,2-Difluoroethyl 3-methyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 88892225
2,2-Difluoroethyl 3-ethyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 89006129
2-Fluoroethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
CID 118303127
Ethyl 4-[4-[1-(3,3-difluoroazetidine-1-carbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123207218
Ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123330297
Ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123371074
Ethyl 4-[4-(4,4-difluoro-2-methylpyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123533853
Ethyl 4-[4-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123552032
Ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123786271
Ethyl 4-[4-[1-(2,2,2-trifluoroethoxycarbonyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123874614

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123539313) is ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(C3CCCN3CC(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is MGJUIDKDJPWJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N3O2/c1-2-28-19(27)25-10-3-5-17(9-14-25)24-12-7-16(8-13-24)18-6-4-11-26(18)15-20(21,22)23/h16-18H,2-15H2,1H3.
What are the key properties of ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-(2,2,2-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 405.51 g/mol, XLogP of 3.74, 4 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-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123539313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).