2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C33H34F3N5O3 — CID 166344220

IUPAC2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CC(n2cc(-c3cccc(C(F)(F)F)c3)nn2)CCC1(C)C
InChIInChI=1S/C33H34F3N5O3/c1-20-12-13-25-28(30(43)39(29(25)42)17-21-8-5-4-6-9-21)27(20)31(44)40-18-24(14-15-32(40,2)3)41-19-26(37-38-41)22-10-7-11-23(16-22)33(34,35)36/h4-13,16,19-20,24-25,27-28H,14-15,17-18H2,1-3H3
InChIKeyNMMVYOOGYRHDOR-UHFFFAOYSA-N
MW605.66 g/mol
LogP5.53
Rot. Bonds5

About 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 166344220) has the molecular formula C33H34F3N5O3 and a molecular weight of 605.66 g/mol. Its IUPAC name is 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID166344220
Molecular FormulaC33H34F3N5O3
Molecular Weight605.66 g/mol
Exact Mass605.26
IUPAC Name2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESCC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CC(n2cc(-c3cccc(C(F)(F)F)c3)nn2)CCC1(C)C
InChIInChI=1S/C33H34F3N5O3/c1-20-12-13-25-28(30(43)39(29(25)42)17-21-8-5-4-6-9-21)27(20)31(44)40-18-24(14-15-32(40,2)3)41-19-26(37-38-41)22-10-7-11-23(16-22)33(34,35)36/h4-13,16,19-20,24-25,27-28H,14-15,17-18H2,1-3H3
InChIKeyNMMVYOOGYRHDOR-UHFFFAOYSA-N
XLogP5.53
TPSA88.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 55.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 166344220) is 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is CC1C=CC2C(=O)N(Cc3ccccc3)C(=O)C2C1C(=O)N1CC(n2cc(-c3cccc(C(F)(F)F)c3)nn2)CCC1(C)C.
What is the InChIKey of 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is NMMVYOOGYRHDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N5O3/c1-20-12-13-25-28(30(43)39(29(25)42)17-21-8-5-4-6-9-21)27(20)31(44)40-18-24(14-15-32(40,2)3)41-19-26(37-38-41)22-10-7-11-23(16-22)33(34,35)36/h4-13,16,19-20,24-25,27-28H,14-15,17-18H2,1-3H3.
What are the key properties of 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 605.66 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-[2,2-dimethyl-5-[4-[3-(trifluoromethyl)phenyl]triazol-1-yl]piperidine-1-carbonyl]-5-methyl-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 166344220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).