N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide

C20H30F3N3O2 — CID 47810018

IUPACN-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide
SMILESCc1ccc(CNC(=O)C(C)N2CCN(CCCOCC(F)(F)F)CC2)cc1
InChIInChI=1S/C20H30F3N3O2/c1-16-4-6-18(7-5-16)14-24-19(27)17(2)26-11-9-25(10-12-26)8-3-13-28-15-20(21,22)23/h4-7,17H,3,8-15H2,1-2H3,(H,24,27)
InChIKeyIJNYZUDVVXTEQD-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.59
Rot. Bonds9

About N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide

N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide (PubChem CID 47810018) has the molecular formula C20H30F3N3O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide
PubChem CID47810018
Molecular FormulaC20H30F3N3O2
Molecular Weight401.47 g/mol
Exact Mass401.23
IUPAC NameN-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide
SMILESCc1ccc(CNC(=O)C(C)N2CCN(CCCOCC(F)(F)F)CC2)cc1
InChIInChI=1S/C20H30F3N3O2/c1-16-4-6-18(7-5-16)14-24-19(27)17(2)26-11-9-25(10-12-26)8-3-13-28-15-20(21,22)23/h4-7,17H,3,8-15H2,1-2H3,(H,24,27)
InChIKeyIJNYZUDVVXTEQD-UHFFFAOYSA-N
XLogP2.59
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(2-hydroxyethyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 110880118
N-[(4-fluorophenyl)methyl]-1-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-4-carboxamide
CID 47070110
N-[(4-methylphenyl)methyl]-2-thiomorpholin-4-ylpropanamide
CID 86993654
(2S)-N-[(4-methylphenyl)methyl]-2-(4-methylsulfonylpiperazin-1-yl)propanamide
CID 31873600
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 86846924
N-benzyl-2-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide
CID 110877703
(2R)-2-[4-(2-ethoxyethyl)piperazin-1-yl]-N-(2,2,2-trifluoroethyl)propanamide
CID 95334370
2-[4-(2-hydroxyphenyl)piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 17450172
(2R)-N-[(4-methylphenyl)methyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 9445607
2-[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 78877519
(2S)-N-[(4-methoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)propanamide
CID 1439182

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide (CID 47810018) is N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide is Cc1ccc(CNC(=O)C(C)N2CCN(CCCOCC(F)(F)F)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide?
The InChIKey is IJNYZUDVVXTEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O2/c1-16-4-6-18(7-5-16)14-24-19(27)17(2)26-11-9-25(10-12-26)8-3-13-28-15-20(21,22)23/h4-7,17H,3,8-15H2,1-2H3,(H,24,27).
What are the key properties of N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide?
N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide has a molecular weight of 401.47 g/mol, XLogP of 2.59, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 47810018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).