2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide

C20H28F3N3O2 — CID 120812341

IUPAC2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
SMILESCc1ccc(C2OCCCC2C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O2/c1-14-4-6-15(7-5-14)18-16(3-2-12-28-18)19(27)25-13-17(20(21,22)23)26-10-8-24-9-11-26/h4-7,16-18,24H,2-3,8-13H2,1H3,(H,25,27)
InChIKeyZDCJKDOXBYNUOF-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.42
Rot. Bonds5

About 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide

2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide (PubChem CID 120812341) has the molecular formula C20H28F3N3O2 and a molecular weight of 399.46 g/mol. Its IUPAC name is 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide.

Molecular Properties

Compound Name2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
PubChem CID120812341
Molecular FormulaC20H28F3N3O2
Molecular Weight399.46 g/mol
Exact Mass399.21
IUPAC Name2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide
SMILESCc1ccc(C2OCCCC2C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3N3O2/c1-14-4-6-15(7-5-14)18-16(3-2-12-28-18)19(27)25-13-17(20(21,22)23)26-10-8-24-9-11-26/h4-7,16-18,24H,2-3,8-13H2,1H3,(H,25,27)
InChIKeyZDCJKDOXBYNUOF-UHFFFAOYSA-N
XLogP2.42
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methylphenyl)-N-(2-piperazin-1-ylethyl)oxane-3-carboxamide
CID 119445798
(2R,3R)-2-(4-methylphenyl)-N-[(3R)-4,4,4-trifluoro-3-hydroxybutyl]oxane-3-carboxamide
CID 100832650
N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
CID 120830094
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-2-carboxamide
CID 120811383
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
2-(4-methylphenyl)-N-piperidin-3-yloxane-3-carboxamide
CID 119425325
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
4-phenyl-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclohexane-1-carboxamide
CID 120811457
2-methyl-2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)propanamide;hydrochloride
CID 120812372
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)cyclobutanecarboxamide;hydrochloride
CID 120813116
N-[3-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 119430513
4-[[2-(4-methylphenyl)oxane-3-carbonyl]amino]butanoic acid
CID 119171119

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
The IUPAC name of 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide (CID 120812341) is 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide.
What is the SMILES notation for 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
The canonical SMILES for 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide is Cc1ccc(C2OCCCC2C(=O)NCC(N2CCNCC2)C(F)(F)F)cc1.
What is the InChIKey of 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
The InChIKey is ZDCJKDOXBYNUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N3O2/c1-14-4-6-15(7-5-14)18-16(3-2-12-28-18)19(27)25-13-17(20(21,22)23)26-10-8-24-9-11-26/h4-7,16-18,24H,2-3,8-13H2,1H3,(H,25,27).
What are the key properties of 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide?
2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)oxane-3-carboxamide is sourced from PubChem (CID 120812341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).