[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

C18H25F3N2O2 — CID 70738505

IUPAC[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,25)8-7-14-3-5-15(6-4-14)16(24)23-11-9-22(10-12-23)13-18(19,20)21/h3-6,25H,7-13H2,1-2H3
InChIKeyFMCTYKJWCMMVCC-UHFFFAOYSA-N
MW358.40 g/mol
LogP2.71
Rot. Bonds5

About [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone

[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (PubChem CID 70738505) has the molecular formula C18H25F3N2O2 and a molecular weight of 358.40 g/mol. Its IUPAC name is [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
PubChem CID70738505
Molecular FormulaC18H25F3N2O2
Molecular Weight358.40 g/mol
Exact Mass358.19
IUPAC Name[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone
SMILESCC(C)(O)CCc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1
InChIInChI=1S/C18H25F3N2O2/c1-17(2,25)8-7-14-3-5-15(6-4-14)16(24)23-11-9-22(10-12-23)13-18(19,20)21/h3-6,25H,7-13H2,1-2H3
InChIKeyFMCTYKJWCMMVCC-UHFFFAOYSA-N
XLogP2.71
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-({(2R,5S)-2,5-Dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazin-1-YL}carbonyl)benzonitrile
CID 6102761
N,N-diisobutyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10200929
Piperidin-1-yl-[4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)phenyl]methanone
CID 10269568
N-benzyl-N-methyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 10271742
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-cyclopropylbenzamide
CID 24895661
(4-Methylpiperazin-1-yl)-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 16196020
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
(4-Benzyl-piperazin-1-yl)-(4-trifluoromethyl-phenyl)-methanone
CID 562719
1-(3-Fluorobenzoyl)-4-(3-methylbutanoyl)piperazine
CID 704283
N-methyl-N-phenethyl-4-(2,2,2-trifluoro-1-hydroxy-1-trifluoromethylethyl)benzamide
CID 11632811
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-Nethylbenzamide
CID 24895553
(S)-N-Cyclohexyl-4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 24895660

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone (CID 70738505) is [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is CC(C)(O)CCc1ccc(C(=O)N2CCN(CC(F)(F)F)CC2)cc1.
What is the InChIKey of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
The InChIKey is FMCTYKJWCMMVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N2O2/c1-17(2,25)8-7-14-3-5-15(6-4-14)16(24)23-11-9-22(10-12-23)13-18(19,20)21/h3-6,25H,7-13H2,1-2H3.
What are the key properties of [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone?
[4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone has a molecular weight of 358.40 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-3-methylbutyl)phenyl]-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 70738505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).