2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

C29H29F2N3O — CID 161055734

IUPAC2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)CC4(C)CCCN(Cc5c(F)cccc5F)C4)cc32)ccn1
InChIInChI=1S/C29H29F2N3O/c1-19-13-21(9-11-32-19)28-23-14-20(7-8-22(23)16-33-28)27(35)15-29(2)10-4-12-34(18-29)17-24-25(30)5-3-6-26(24)31/h3,5-9,11,13-14H,4,10,12,15-18H2,1-2H3
InChIKeyZYZOONCNWXYZBL-UHFFFAOYSA-N
MW473.57 g/mol
LogP5.89
Rot. Bonds6

About 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone

2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (PubChem CID 161055734) has the molecular formula C29H29F2N3O and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.

Molecular Properties

Compound Name2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
PubChem CID161055734
Molecular FormulaC29H29F2N3O
Molecular Weight473.57 g/mol
Exact Mass473.23
IUPAC Name2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
SMILESCc1cc(C2=NCc3ccc(C(=O)CC4(C)CCCN(Cc5c(F)cccc5F)C4)cc32)ccn1
InChIInChI=1S/C29H29F2N3O/c1-19-13-21(9-11-32-19)28-23-14-20(7-8-22(23)16-33-28)27(35)15-29(2)10-4-12-34(18-29)17-24-25(30)5-3-6-26(24)31/h3,5-9,11,13-14H,4,10,12,15-18H2,1-2H3
InChIKeyZYZOONCNWXYZBL-UHFFFAOYSA-N
XLogP5.89
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.57
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The IUPAC name of 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone (CID 161055734) is 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone.
What is the SMILES notation for 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The canonical SMILES for 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is Cc1cc(C2=NCc3ccc(C(=O)CC4(C)CCCN(Cc5c(F)cccc5F)C4)cc32)ccn1.
What is the InChIKey of 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
The InChIKey is ZYZOONCNWXYZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O/c1-19-13-21(9-11-32-19)28-23-14-20(7-8-22(23)16-33-28)27(35)15-29(2)10-4-12-34(18-29)17-24-25(30)5-3-6-26(24)31/h3,5-9,11,13-14H,4,10,12,15-18H2,1-2H3.
What are the key properties of 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone?
2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone has a molecular weight of 473.57 g/mol, XLogP of 5.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,6-difluorophenyl)methyl]-3-methylpiperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone is sourced from PubChem (CID 161055734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).