4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide

C20H34F3N5O2 — CID 78891475

IUPAC4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)NCC2CCN(CC(F)(F)F)C2)CC1)N1CCCCCC1
InChIInChI=1S/C20H34F3N5O2/c21-20(22,23)16-26-8-5-17(14-26)13-24-19(30)28-11-9-25(10-12-28)15-18(29)27-6-3-1-2-4-7-27/h17H,1-16H2,(H,24,30)
InChIKeyBVBGMOHCZWHSBE-UHFFFAOYSA-N
MW433.52 g/mol
LogP1.60
Rot. Bonds5

About 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide

4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 78891475) has the molecular formula C20H34F3N5O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID78891475
Molecular FormulaC20H34F3N5O2
Molecular Weight433.52 g/mol
Exact Mass433.27
IUPAC Name4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESO=C(CN1CCN(C(=O)NCC2CCN(CC(F)(F)F)C2)CC1)N1CCCCCC1
InChIInChI=1S/C20H34F3N5O2/c21-20(22,23)16-26-8-5-17(14-26)13-24-19(30)28-11-9-25(10-12-28)15-18(29)27-6-3-1-2-4-7-27/h17H,1-16H2,(H,24,30)
InChIKeyBVBGMOHCZWHSBE-UHFFFAOYSA-N
XLogP1.60
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide (CID 78891475) is 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide is O=C(CN1CCN(C(=O)NCC2CCN(CC(F)(F)F)C2)CC1)N1CCCCCC1.
What is the InChIKey of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is BVBGMOHCZWHSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F3N5O2/c21-20(22,23)16-26-8-5-17(14-26)13-24-19(30)28-11-9-25(10-12-28)15-18(29)27-6-3-1-2-4-7-27/h17H,1-16H2,(H,24,30).
What are the key properties of 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 433.52 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 78891475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).