3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione

C29H29F2N3O3 — CID 171075022

IUPAC3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione
SMILESCC(F)(F)Cn1ncc(-c2ccc3c(c2)CCC(CCC2CCC(=O)NC2=O)C3=O)c1-c1ccccc1
InChIInChI=1S/C29H29F2N3O3/c1-29(30,31)17-34-26(18-5-3-2-4-6-18)24(16-32-34)22-11-13-23-21(15-22)10-8-19(27(23)36)7-9-20-12-14-25(35)33-28(20)37/h2-6,11,13,15-16,19-20H,7-10,12,14,17H2,1H3,(H,33,35,37)
InChIKeyWBWNAJDFNOBBEA-UHFFFAOYSA-N
MW505.57 g/mol
LogP5.45
Rot. Bonds7

About 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione

3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione (PubChem CID 171075022) has the molecular formula C29H29F2N3O3 and a molecular weight of 505.57 g/mol. Its IUPAC name is 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione
PubChem CID171075022
Molecular FormulaC29H29F2N3O3
Molecular Weight505.57 g/mol
Exact Mass505.22
IUPAC Name3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione
SMILESCC(F)(F)Cn1ncc(-c2ccc3c(c2)CCC(CCC2CCC(=O)NC2=O)C3=O)c1-c1ccccc1
InChIInChI=1S/C29H29F2N3O3/c1-29(30,31)17-34-26(18-5-3-2-4-6-18)24(16-32-34)22-11-13-23-21(15-22)10-8-19(27(23)36)7-9-20-12-14-25(35)33-28(20)37/h2-6,11,13,15-16,19-20H,7-10,12,14,17H2,1H3,(H,33,35,37)
InChIKeyWBWNAJDFNOBBEA-UHFFFAOYSA-N
XLogP5.45
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione?
The IUPAC name of 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione (CID 171075022) is 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione.
What is the SMILES notation for 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione?
The canonical SMILES for 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione is CC(F)(F)Cn1ncc(-c2ccc3c(c2)CCC(CCC2CCC(=O)NC2=O)C3=O)c1-c1ccccc1.
What is the InChIKey of 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione?
The InChIKey is WBWNAJDFNOBBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N3O3/c1-29(30,31)17-34-26(18-5-3-2-4-6-18)24(16-32-34)22-11-13-23-21(15-22)10-8-19(27(23)36)7-9-20-12-14-25(35)33-28(20)37/h2-6,11,13,15-16,19-20H,7-10,12,14,17H2,1H3,(H,33,35,37).
What are the key properties of 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione?
3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione has a molecular weight of 505.57 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-[1-(2,2-difluoropropyl)-5-phenylpyrazol-4-yl]-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]ethyl]piperidine-2,6-dione is sourced from PubChem (CID 171075022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).