[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

C18H20F2N2O — CID 56862177

IUPAC[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H20F2N2O/c19-15-8-7-14(16(20)11-15)6-5-13-3-2-10-22(12-13)18(23)17-4-1-9-21-17/h1,4,7-9,11,13,21H,2-3,5-6,10,12H2
InChIKeyJYVJIODVSLTJNO-UHFFFAOYSA-N
MW318.37 g/mol
LogP3.78
Rot. Bonds4

About [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone

[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 56862177) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID56862177
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESO=C(c1ccc[nH]1)N1CCCC(CCc2ccc(F)cc2F)C1
InChIInChI=1S/C18H20F2N2O/c19-15-8-7-14(16(20)11-15)6-5-13-3-2-10-22(12-13)18(23)17-4-1-9-21-17/h1,4,7-9,11,13,21H,2-3,5-6,10,12H2
InChIKeyJYVJIODVSLTJNO-UHFFFAOYSA-N
XLogP3.78
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone (CID 56862177) is [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is O=C(c1ccc[nH]1)N1CCCC(CCc2ccc(F)cc2F)C1.
What is the InChIKey of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is JYVJIODVSLTJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N2O/c19-15-8-7-14(16(20)11-15)6-5-13-3-2-10-22(12-13)18(23)17-4-1-9-21-17/h1,4,7-9,11,13,21H,2-3,5-6,10,12H2.
What are the key properties of [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone?
[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 318.37 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 56862177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).