[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

C22H17F6NO2 — CID 53338949

IUPAC[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2c(C(F)(F)F)cccc2C(F)(F)F)cc1)N1CCC(O)CC1
InChIInChI=1S/C22H17F6NO2/c23-21(24,25)18-2-1-3-19(22(26,27)28)17(18)9-6-14-4-7-15(8-5-14)20(31)29-12-10-16(30)11-13-29/h1-5,7-8,16,30H,10-13H2
InChIKeyKVLWGHYIQDUIBZ-UHFFFAOYSA-N
MW441.37 g/mol
LogP4.72
Rot. Bonds1

About [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone

[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (PubChem CID 53338949) has the molecular formula C22H17F6NO2 and a molecular weight of 441.37 g/mol. Its IUPAC name is [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
PubChem CID53338949
Molecular FormulaC22H17F6NO2
Molecular Weight441.37 g/mol
Exact Mass441.12
IUPAC Name[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
SMILESO=C(c1ccc(C#Cc2c(C(F)(F)F)cccc2C(F)(F)F)cc1)N1CCC(O)CC1
InChIInChI=1S/C22H17F6NO2/c23-21(24,25)18-2-1-3-19(22(26,27)28)17(18)9-6-14-4-7-15(8-5-14)20(31)29-12-10-16(30)11-13-29/h1-5,7-8,16,30H,10-13H2
InChIKeyKVLWGHYIQDUIBZ-UHFFFAOYSA-N
XLogP4.72
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone with MolForge

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

Launch Full Analysis

Related Compounds

(4-hydroxypiperidin-1-yl)-[4-[2-(2-methylphenyl)ethynyl]phenyl]methanone
CID 53338976
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
[2-fluoro-3-(trifluoromethyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 79885733
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
[4-(2-cyclohexylethynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338955
[4-[3-(3-fluorophenyl)-3-hydroxybut-1-ynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338939
[4-[2-(cyclohexen-1-yl)ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338967
N-[1-[1-[4-(2-phenylethynyl)benzoyl]piperidin-4-yl]piperidin-4-yl]-2-(trifluoromethyl)benzamide
CID 171684796
[4-(3-cyclopentylprop-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338966
(4-hydroxypiperidin-1-yl)-[4-(3-phenoxyprop-1-ynyl)phenyl]methanone
CID 56587929
(4-hydroxypiperidin-1-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanone
CID 43424156
[4-(3-hydroxyhex-1-ynyl)phenyl]-(4-hydroxypiperidin-1-yl)methanone
CID 53338962

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The IUPAC name of [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone (CID 53338949) is [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The canonical SMILES for [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is O=C(c1ccc(C#Cc2c(C(F)(F)F)cccc2C(F)(F)F)cc1)N1CCC(O)CC1.
What is the InChIKey of [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
The InChIKey is KVLWGHYIQDUIBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F6NO2/c23-21(24,25)18-2-1-3-19(22(26,27)28)17(18)9-6-14-4-7-15(8-5-14)20(31)29-12-10-16(30)11-13-29/h1-5,7-8,16,30H,10-13H2.
What are the key properties of [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone?
[4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone has a molecular weight of 441.37 g/mol, XLogP of 4.72, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2,6-bis(trifluoromethyl)phenyl]ethynyl]phenyl]-(4-hydroxypiperidin-1-yl)methanone is sourced from PubChem (CID 53338949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).