2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C36H43FN6O3 — CID 166345092

IUPAC2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(C)(c1ccc(F)cc1)n1cc(CN2[C@H](C)CN(C(=O)C3C(C)C=CC4C(=O)N(Cc5ccccc5)C(=O)C43)C[C@@H]2C)nn1
InChIInChI=1S/C36H43FN6O3/c1-6-36(5,27-13-15-28(37)16-14-27)43-22-29(38-39-43)21-41-24(3)18-40(19-25(41)4)34(45)31-23(2)12-17-30-32(31)35(46)42(33(30)44)20-26-10-8-7-9-11-26/h7-17,22-25,30-32H,6,18-21H2,1-5H3/t23?,24-,25+,30?,31?,32?,36?
InChIKeyAIPWGQYDBBTLGW-DWKORPJHSA-N
MW626.78 g/mol
LogP4.64
Rot. Bonds8

About 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 166345092) has the molecular formula C36H43FN6O3 and a molecular weight of 626.78 g/mol. Its IUPAC name is 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID166345092
Molecular FormulaC36H43FN6O3
Molecular Weight626.78 g/mol
Exact Mass626.34
IUPAC Name2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCCC(C)(c1ccc(F)cc1)n1cc(CN2[C@H](C)CN(C(=O)C3C(C)C=CC4C(=O)N(Cc5ccccc5)C(=O)C43)C[C@@H]2C)nn1
InChIInChI=1S/C36H43FN6O3/c1-6-36(5,27-13-15-28(37)16-14-27)43-22-29(38-39-43)21-41-24(3)18-40(19-25(41)4)34(45)31-23(2)12-17-30-32(31)35(46)42(33(30)44)20-26-10-8-7-9-11-26/h7-17,22-25,30-32H,6,18-21H2,1-5H3/t23?,24-,25+,30?,31?,32?,36?
InChIKeyAIPWGQYDBBTLGW-DWKORPJHSA-N
XLogP4.64
TPSA91.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.78
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 166345092) is 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CCC(C)(c1ccc(F)cc1)n1cc(CN2[C@H](C)CN(C(=O)C3C(C)C=CC4C(=O)N(Cc5ccccc5)C(=O)C43)C[C@@H]2C)nn1.
What is the InChIKey of 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is AIPWGQYDBBTLGW-DWKORPJHSA-N. The full InChI is InChI=1S/C36H43FN6O3/c1-6-36(5,27-13-15-28(37)16-14-27)43-22-29(38-39-43)21-41-24(3)18-40(19-25(41)4)34(45)31-23(2)12-17-30-32(31)35(46)42(33(30)44)20-26-10-8-7-9-11-26/h7-17,22-25,30-32H,6,18-21H2,1-5H3/t23?,24-,25+,30?,31?,32?,36?.
What are the key properties of 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 626.78 g/mol, XLogP of 4.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[(3S,5R)-4-[[1-[2-(4-fluorophenyl)butan-2-yl]triazol-4-yl]methyl]-3,5-dimethylpiperazine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 166345092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).