3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C23H18ClF2N5O3 — CID 172562441

IUPAC3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Cn4cc(C(F)(F)c5ccc(Cl)cc5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18ClF2N5O3/c24-16-4-2-15(3-5-16)23(25,26)19-12-30(29-28-19)10-13-1-6-17-14(9-13)11-31(22(17)34)18-7-8-20(32)27-21(18)33/h1-6,9,12,18H,7-8,10-11H2,(H,27,32,33)
InChIKeyULFVPHRWDNFREL-UHFFFAOYSA-N
MW485.88 g/mol
LogP2.88
Rot. Bonds5

About 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 172562441) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID172562441
Molecular FormulaC23H18ClF2N5O3
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC Name3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(Cn4cc(C(F)(F)c5ccc(Cl)cc5)nn4)ccc3C2=O)C(=O)N1
InChIInChI=1S/C23H18ClF2N5O3/c24-16-4-2-15(3-5-16)23(25,26)19-12-30(29-28-19)10-13-1-6-17-14(9-13)11-31(22(17)34)18-7-8-20(32)27-21(18)33/h1-6,9,12,18H,7-8,10-11H2,(H,27,32,33)
InChIKeyULFVPHRWDNFREL-UHFFFAOYSA-N
XLogP2.88
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[[4-(4-fluorophenoxy)triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172562445
2-(4-chlorophenyl)-N-[[2-[(3S)-2,7-dioxoazepan-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]-2,2-difluoroacetamide
CID 166818458
3-[6-[1-[(4-chlorophenyl)methyl]-4-hydroxypiperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293520
3-[6-[[4-[[2-(4-chlorophenyl)cyclohepten-1-yl]methyl]piperazin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170784273
3-[6-[4-hydroxy-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167293540
7-chloro-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-4H-isoquinoline-1,3-dione
CID 147745475
3-[3-oxo-6-(2,3,4,6-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726598
3-[6-[[(3S,4R)-3-amino-4-[difluoro(phenyl)methyl]pyrrolidin-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167727399
3-[6-[(6-chloro-4-oxoquinazolin-3-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 59443305
3-[6-[(3-amino-4,4-difluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717047
3-[6-(3,7-diazatricyclo[3.3.2.01,5]decan-3-ylmethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735016
3-[6-[[(3aR,8aS)-2,3,3a,4,5,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepin-6-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167716932

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 172562441) is 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(Cn4cc(C(F)(F)c5ccc(Cl)cc5)nn4)ccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is ULFVPHRWDNFREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c24-16-4-2-15(3-5-16)23(25,26)19-12-30(29-28-19)10-13-1-6-17-14(9-13)11-31(22(17)34)18-7-8-20(32)27-21(18)33/h1-6,9,12,18H,7-8,10-11H2,(H,27,32,33).
What are the key properties of 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 485.88 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[4-[(4-chlorophenyl)-difluoromethyl]triazol-1-yl]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 172562441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).