4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

C20H29F3N4O3 — CID 24612883

IUPAC4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCCCNC(=O)CN1CCN(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N4O3/c1-2-7-24-18(28)13-26-8-10-27(11-9-26)19(29)25-12-16-3-5-17(6-4-16)14-30-15-20(21,22)23/h3-6H,2,7-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyOWDCCLQQJNOEPN-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.12
Rot. Bonds9

About 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 24612883) has the molecular formula C20H29F3N4O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID24612883
Molecular FormulaC20H29F3N4O3
Molecular Weight430.47 g/mol
Exact Mass430.22
IUPAC Name4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCCCNC(=O)CN1CCN(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H29F3N4O3/c1-2-7-24-18(28)13-26-8-10-27(11-9-26)19(29)25-12-16-3-5-17(6-4-16)14-30-15-20(21,22)23/h3-6H,2,7-15H2,1H3,(H,24,28)(H,25,29)
InChIKeyOWDCCLQQJNOEPN-UHFFFAOYSA-N
XLogP2.12
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (CID 24612883) is 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is CCCNC(=O)CN1CCN(C(=O)NCc2ccc(COCC(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is OWDCCLQQJNOEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4O3/c1-2-7-24-18(28)13-26-8-10-27(11-9-26)19(29)25-12-16-3-5-17(6-4-16)14-30-15-20(21,22)23/h3-6H,2,7-15H2,1H3,(H,24,28)(H,25,29).
What are the key properties of 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 430.47 g/mol, XLogP of 2.12, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(propylamino)ethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 24612883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).