4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

C24H29F3N4O3 — CID 24612904

IUPAC4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)CN2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H29F3N4O3/c1-18-2-8-21(9-3-18)29-22(32)15-30-10-12-31(13-11-30)23(33)28-14-19-4-6-20(7-5-19)16-34-17-24(25,26)27/h2-9H,10-17H2,1H3,(H,28,33)(H,29,32)
InChIKeyVCWFHOYMZVXXBX-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.54
Rot. Bonds8

About 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide

4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 24612904) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID24612904
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCc1ccc(NC(=O)CN2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1
InChIInChI=1S/C24H29F3N4O3/c1-18-2-8-21(9-3-18)29-22(32)15-30-10-12-31(13-11-30)23(33)28-14-19-4-6-20(7-5-19)16-34-17-24(25,26)27/h2-9H,10-17H2,1H3,(H,28,33)(H,29,32)
InChIKeyVCWFHOYMZVXXBX-UHFFFAOYSA-N
XLogP3.54
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide (CID 24612904) is 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is Cc1ccc(NC(=O)CN2CCN(C(=O)NCc3ccc(COCC(F)(F)F)cc3)CC2)cc1.
What is the InChIKey of 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is VCWFHOYMZVXXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-18-2-8-21(9-3-18)29-22(32)15-30-10-12-31(13-11-30)23(33)28-14-19-4-6-20(7-5-19)16-34-17-24(25,26)27/h2-9H,10-17H2,1H3,(H,28,33)(H,29,32).
What are the key properties of 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide?
4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 478.52 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylanilino)-2-oxoethyl]-N-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 24612904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).