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

C19H32F3N3O2 — CID 123371074

IUPACethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CCCC3C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H32F3N3O2/c1-2-27-18(26)24-10-3-5-15(7-14-24)23-12-8-16(9-13-23)25-11-4-6-17(25)19(20,21)22/h15-17H,2-14H2,1H3
InChIKeySITCNDHMIWDJDZ-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.49
Rot. Bonds3

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

ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123371074) has the molecular formula C19H32F3N3O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123371074
Molecular FormulaC19H32F3N3O2
Molecular Weight391.48 g/mol
Exact Mass391.24
IUPAC Nameethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(N3CCCC3C(F)(F)F)CC2)CC1
InChIInChI=1S/C19H32F3N3O2/c1-2-27-18(26)24-10-3-5-15(7-14-24)23-12-8-16(9-13-23)25-11-4-6-17(25)19(20,21)22/h15-17H,2-14H2,1H3
InChIKeySITCNDHMIWDJDZ-UHFFFAOYSA-N
XLogP3.49
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,8-Diazabicyclo(3.2.1)octane-8-carboxylic acid, 3-methyl-, ethyl ester
CID 43027
2,2,2-trifluoroethyl (2R)-2-[2-(dimethylamino)ethyl]pyrrolidine-1-carboxylate
CID 164640975
Ethyl 4-[4-[4,4-difluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123245316
Ethyl 4-[4-[1-(2-fluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123330297
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-trifluoroethyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
CID 123539313
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
Ethyl 4-[4-(3,3-difluoropyrrolidin-1-yl)piperidin-1-yl]azepane-1-carboxylate
CID 123970015
Butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175970553
2,2,2-Trifluoroethyl 4-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 61068489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123371074) is ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(N3CCCC3C(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is SITCNDHMIWDJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32F3N3O2/c1-2-27-18(26)24-10-3-5-15(7-14-24)23-12-8-16(9-13-23)25-11-4-6-17(25)19(20,21)22/h15-17H,2-14H2,1H3.
What are the key properties of ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 391.48 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(trifluoromethyl)pyrrolidin-1-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123371074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).