2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C33H35BrFN5O3 — CID 166344269

IUPAC2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CCC(c2cn([C@@H](C)c3ccc(Br)cc3F)nn2)CC1C
InChIInChI=1S/C33H35BrFN5O3/c1-19-9-11-26-30(33(43)39(31(26)41)17-22-7-5-4-6-8-22)29(19)32(42)38-14-13-23(15-20(38)2)28-18-40(37-36-28)21(3)25-12-10-24(34)16-27(25)35/h4-12,16,18-21,23,26,29-30H,13-15,17H2,1-3H3/t19?,20?,21-,23?,26?,29?,30?/m0/s1
InChIKeyFOSIYNAEEBAURN-JRYYXWRTSA-N
MW648.58 g/mol
LogP5.51
Rot. Bonds6

About 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 166344269) has the molecular formula C33H35BrFN5O3 and a molecular weight of 648.58 g/mol. Its IUPAC name is 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID166344269
Molecular FormulaC33H35BrFN5O3
Molecular Weight648.58 g/mol
Exact Mass647.19
IUPAC Name2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CCC(c2cn([C@@H](C)c3ccc(Br)cc3F)nn2)CC1C
InChIInChI=1S/C33H35BrFN5O3/c1-19-9-11-26-30(33(43)39(31(26)41)17-22-7-5-4-6-8-22)29(19)32(42)38-14-13-23(15-20(38)2)28-18-40(37-36-28)21(3)25-12-10-24(34)16-27(25)35/h4-12,16,18-21,23,26,29-30H,13-15,17H2,1-3H3/t19?,20?,21-,23?,26?,29?,30?/m0/s1
InChIKeyFOSIYNAEEBAURN-JRYYXWRTSA-N
XLogP5.51
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.58
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 166344269) is 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CCC(c2cn([C@@H](C)c3ccc(Br)cc3F)nn2)CC1C.
What is the InChIKey of 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FOSIYNAEEBAURN-JRYYXWRTSA-N. The full InChI is InChI=1S/C33H35BrFN5O3/c1-19-9-11-26-30(33(43)39(31(26)41)17-22-7-5-4-6-8-22)29(19)32(42)38-14-13-23(15-20(38)2)28-18-40(37-36-28)21(3)25-12-10-24(34)16-27(25)35/h4-12,16,18-21,23,26,29-30H,13-15,17H2,1-3H3/t19?,20?,21-,23?,26?,29?,30?/m0/s1.
What are the key properties of 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 648.58 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[4-[1-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]triazol-4-yl]-2-methylpiperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 166344269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).