3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C25H25ClFN3O2S — CID 176674370

IUPAC3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC=C(c5cccc(F)c5Cl)CC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C25H25ClFN3O2S/c26-23-18(2-1-3-20(23)27)16-8-10-29(11-9-16)13-15-4-5-19-17(12-15)14-30(25(19)33)21-6-7-22(31)28-24(21)32/h1-5,8,12,21,25,33H,6-7,9-11,13-14H2,(H,28,31,32)
InChIKeyHHBQXOGTJQRMHC-UHFFFAOYSA-N
MW486.01 g/mol
LogP4.32
Rot. Bonds4

About 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674370) has the molecular formula C25H25ClFN3O2S and a molecular weight of 486.01 g/mol. Its IUPAC name is 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
PubChem CID176674370
Molecular FormulaC25H25ClFN3O2S
Molecular Weight486.01 g/mol
Exact Mass485.13
IUPAC Name3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3cc(CN4CC=C(c5cccc(F)c5Cl)CC4)ccc3C2S)C(=O)N1
InChIInChI=1S/C25H25ClFN3O2S/c26-23-18(2-1-3-20(23)27)16-8-10-29(11-9-16)13-15-4-5-19-17(12-15)14-30(25(19)33)21-6-7-22(31)28-24(21)32/h1-5,8,12,21,25,33H,6-7,9-11,13-14H2,(H,28,31,32)
InChIKeyHHBQXOGTJQRMHC-UHFFFAOYSA-N
XLogP4.32
TPSA52.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-[4-[[4-(5-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674469
3-[5-[[4-(5-phenylthieno[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674681
3-[5-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674706
3-[5-[[4-(3-fluorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674763
3-[5-[[4-(6-chloro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674566
3-[5-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-ylmethyl)-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674891
3-[5-[[4-(3,4-difluoro-2-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674884
3-[5-[[4-(6-chloro-3-pyridinyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674801
3-[5-[[3-(2,3-dichlorophenyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674642
3-[5-[(4-isoquinolin-5-ylpiperidin-1-yl)methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674822
3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674559
3-[6-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
CID 176674592

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674370) is 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CC=C(c5cccc(F)c5Cl)CC4)ccc3C2S)C(=O)N1.
What is the InChIKey of 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
The InChIKey is HHBQXOGTJQRMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN3O2S/c26-23-18(2-1-3-20(23)27)16-8-10-29(11-9-16)13-15-4-5-19-17(12-15)14-30(25(19)33)21-6-7-22(31)28-24(21)32/h1-5,8,12,21,25,33H,6-7,9-11,13-14H2,(H,28,31,32).
What are the key properties of 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?
3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 486.01 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(2-chloro-3-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-1-sulfanyl-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).