[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

C20H29F3N2O2 — CID 86846924

IUPAC[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)cc1
InChIInChI=1S/C20H29F3N2O2/c1-16(2)14-17-4-6-18(7-5-17)19(26)25-11-9-24(10-12-25)8-3-13-27-15-20(21,22)23/h4-7,16H,3,8-15H2,1-2H3
InChIKeyXETSOAHBDNHSCW-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.61
Rot. Bonds8

About [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone

[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (PubChem CID 86846924) has the molecular formula C20H29F3N2O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
PubChem CID86846924
Molecular FormulaC20H29F3N2O2
Molecular Weight386.46 g/mol
Exact Mass386.22
IUPAC Name[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
SMILESCC(C)Cc1ccc(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)cc1
InChIInChI=1S/C20H29F3N2O2/c1-16(2)14-17-4-6-18(7-5-17)19(26)25-11-9-24(10-12-25)8-3-13-27-15-20(21,22)23/h4-7,16H,3,8-15H2,1-2H3
InChIKeyXETSOAHBDNHSCW-UHFFFAOYSA-N
XLogP3.61
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl)-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 60587478
[4-(2-methylpropoxymethyl)phenyl]-[4-(5-propan-2-yloxypentyl)piperazin-1-yl]methanone
CID 170359804
1H-indazol-3-yl-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone
CID 47834502
(4-methylpiperidin-1-yl)-[4-(2-methylpropyl)phenyl]methanone
CID 86977180
N-[(4-methylphenyl)methyl]-2-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propanamide
CID 47810018
(2S)-2-amino-3,3-dimethyl-1-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119752100
[4-(3-hydroxypropyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110898053
cyclopropyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110806443
cyclobutyl-[4-[4-(2-methylpropyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 110809297
[1-[4-(2-methylpropyl)benzoyl]piperidin-4-yl]-(2,4,6-trifluorophenyl)methanone
CID 86953089
1-[4-[4-(2-methylpropyl)benzoyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815070
phenyl-[4-(3-phenylmethoxypropyl)-1,4-diazepan-1-yl]methanone
CID 138387446

Frequently Asked Questions

What is the IUPAC name of [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The IUPAC name of [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone (CID 86846924) is [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is CC(C)Cc1ccc(C(=O)N2CCN(CCCOCC(F)(F)F)CC2)cc1.
What is the InChIKey of [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
The InChIKey is XETSOAHBDNHSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N2O2/c1-16(2)14-17-4-6-18(7-5-17)19(26)25-11-9-24(10-12-25)8-3-13-27-15-20(21,22)23/h4-7,16H,3,8-15H2,1-2H3.
What are the key properties of [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone?
[4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone has a molecular weight of 386.46 g/mol, XLogP of 3.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methylpropyl)phenyl]-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]methanone is sourced from PubChem (CID 86846924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).