[2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

C21H20FNO2 — CID 164970350

IUPAC[2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIInChI=1S/C21H20FNO2/c1-15-4-6-16(7-5-15)8-9-17-10-11-19(20(22)13-17)21(25)23-12-2-3-18(24)14-23/h4-7,10-11,13,18,24H,2-3,12,14H2,1H3/t18-/m1/s1
InChIKeyDAPKYMYWIRLPTF-GOSISDBHSA-N
MW337.39 g/mol
LogP3.13
Rot. Bonds1

About [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone

[2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (PubChem CID 164970350) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
PubChem CID164970350
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name[2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone
SMILESCc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1
InChIInChI=1S/C21H20FNO2/c1-15-4-6-16(7-5-15)8-9-17-10-11-19(20(22)13-17)21(25)23-12-2-3-18(24)14-23/h4-7,10-11,13,18,24H,2-3,12,14H2,1H3/t18-/m1/s1
InChIKeyDAPKYMYWIRLPTF-GOSISDBHSA-N
XLogP3.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-difluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 68625081
4,5-difluoro-2-[(3S)-3-hydroxypiperidine-1-carbonyl]benzoic acid
CID 107214958
(4-chloro-2,5-difluorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 82772196
(4-hydroxy-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103863645
(5-amino-2-fluorophenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107211692
(4-bromo-2-methylphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 43630039
(2-chloro-4-fluorophenyl)-[(3R)-3-hydroxypiperidin-1-yl]methanone
CID 93032513
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
CID 119593064
(5-fluoro-2-hydroxyphenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 79883095
(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
ethyl 1-(2-fluoro-4-methylbenzoyl)piperidine-3-carboxylate
CID 79765192
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The IUPAC name of [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone (CID 164970350) is [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone.
What is the SMILES notation for [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The canonical SMILES for [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is Cc1ccc(C#Cc2ccc(C(=O)N3CCC[C@@H](O)C3)c(F)c2)cc1.
What is the InChIKey of [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
The InChIKey is DAPKYMYWIRLPTF-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-15-4-6-16(7-5-15)8-9-17-10-11-19(20(22)13-17)21(25)23-12-2-3-18(24)14-23/h4-7,10-11,13,18,24H,2-3,12,14H2,1H3/t18-/m1/s1.
What are the key properties of [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone?
[2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone has a molecular weight of 337.39 g/mol, XLogP of 3.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[2-(4-methylphenyl)ethynyl]phenyl]-[(3R)-3-hydroxypiperidin-1-yl]methanone is sourced from PubChem (CID 164970350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).