4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide

C21H36F3N5O2 — CID 78891474

IUPAC4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCC1CC(C)CN(C(=O)CN2CCN(C(=O)NCC3CCN(CC(F)(F)F)C3)CC2)C1
InChIInChI=1S/C21H36F3N5O2/c1-16-9-17(2)12-29(11-16)19(30)14-26-5-7-28(8-6-26)20(31)25-10-18-3-4-27(13-18)15-21(22,23)24/h16-18H,3-15H2,1-2H3,(H,25,31)
InChIKeyWBDPLEWKXGTIMF-UHFFFAOYSA-N
MW447.55 g/mol
LogP1.70
Rot. Bonds5

About 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide

4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide (PubChem CID 78891474) has the molecular formula C21H36F3N5O2 and a molecular weight of 447.55 g/mol. Its IUPAC name is 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
PubChem CID78891474
Molecular FormulaC21H36F3N5O2
Molecular Weight447.55 g/mol
Exact Mass447.28
IUPAC Name4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide
SMILESCC1CC(C)CN(C(=O)CN2CCN(C(=O)NCC3CCN(CC(F)(F)F)C3)CC2)C1
InChIInChI=1S/C21H36F3N5O2/c1-16-9-17(2)12-29(11-16)19(30)14-26-5-7-28(8-6-26)20(31)25-10-18-3-4-27(13-18)15-21(22,23)24/h16-18H,3-15H2,1-2H3,(H,25,31)
InChIKeyWBDPLEWKXGTIMF-UHFFFAOYSA-N
XLogP1.70
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide (CID 78891474) is 4-[2-(3,5-dimethylpiperidin-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-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide is CC1CC(C)CN(C(=O)CN2CCN(C(=O)NCC3CCN(CC(F)(F)F)C3)CC2)C1.
What is the InChIKey of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
The InChIKey is WBDPLEWKXGTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36F3N5O2/c1-16-9-17(2)12-29(11-16)19(30)14-26-5-7-28(8-6-26)20(31)25-10-18-3-4-27(13-18)15-21(22,23)24/h16-18H,3-15H2,1-2H3,(H,25,31).
What are the key properties of 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide?
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide has a molecular weight of 447.55 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 78891474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).