ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

C21H34F3N3O3 — CID 123786271

IUPACethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)CC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H34F3N3O3/c1-2-30-20(29)26-10-3-5-17(9-14-26)25-12-7-16(8-13-25)18-6-4-11-27(18)19(28)15-21(22,23)24/h16-18H,2-15H2,1H3
InChIKeyVBKOUKDQQPHTKT-UHFFFAOYSA-N
MW433.52 g/mol
LogP3.65
Rot. Bonds4

About ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate

ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (PubChem CID 123786271) has the molecular formula C21H34F3N3O3 and a molecular weight of 433.52 g/mol. Its IUPAC name is ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
PubChem CID123786271
Molecular FormulaC21H34F3N3O3
Molecular Weight433.52 g/mol
Exact Mass433.26
IUPAC Nameethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate
SMILESCCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)CC(F)(F)F)CC2)CC1
InChIInChI=1S/C21H34F3N3O3/c1-2-30-20(29)26-10-3-5-17(9-14-26)25-12-7-16(8-13-25)18-6-4-11-27(18)19(28)15-21(22,23)24/h16-18H,2-15H2,1H3
InChIKeyVBKOUKDQQPHTKT-UHFFFAOYSA-N
XLogP3.65
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 53.65
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-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate (CID 123786271) is ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is CCOC(=O)N1CCCC(N2CCC(C3CCCN3C(=O)CC(F)(F)F)CC2)CC1.
What is the InChIKey of ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
The InChIKey is VBKOUKDQQPHTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34F3N3O3/c1-2-30-20(29)26-10-3-5-17(9-14-26)25-12-7-16(8-13-25)18-6-4-11-27(18)19(28)15-21(22,23)24/h16-18H,2-15H2,1H3.
What are the key properties of ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate?
ethyl 4-[4-[1-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate has a molecular weight of 433.52 g/mol, XLogP of 3.65, 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-(3,3,3-trifluoropropanoyl)pyrrolidin-2-yl]piperidin-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 123786271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).