[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

CID 16000100
CID 16000100
CID 1336785
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CID 10262870
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CID 718064
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CID 1373012
CID 1373012
CID 2059978
CID 2059978
CID 44276042
CID 44276042
CID 53391833
CID 53391833
CID 72714074
CID 72714074
CID 57575221
CID 57575221
CID 14920287
CID 14920287
CID 2999020
CID 2999020

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).