5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

C29H29Cl3N6O4 — CID 166344519

IUPAC5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)C[C@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C29H29Cl3N6O4/c1-16-11-35(12-17(2)36(16)13-20-14-38(34-33-20)26-24(31)9-19(30)10-25(26)32)27(39)18-5-6-22-23(8-18)29(41)37(28(22)40)15-21-4-3-7-42-21/h5-6,8-10,14,16-17,21H,3-4,7,11-13,15H2,1-2H3/t16-,17+,21?
InChIKeyPZYXGJBLQIDCBF-QRTHJKPMSA-N
MW631.95 g/mol
LogP4.74
Rot. Bonds6

About 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione

5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (PubChem CID 166344519) has the molecular formula C29H29Cl3N6O4 and a molecular weight of 631.95 g/mol. Its IUPAC name is 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
PubChem CID166344519
Molecular FormulaC29H29Cl3N6O4
Molecular Weight631.95 g/mol
Exact Mass630.13
IUPAC Name5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
SMILESC[C@@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)C[C@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C29H29Cl3N6O4/c1-16-11-35(12-17(2)36(16)13-20-14-38(34-33-20)26-24(31)9-19(30)10-25(26)32)27(39)18-5-6-22-23(8-18)29(41)37(28(22)40)15-21-4-3-7-42-21/h5-6,8-10,14,16-17,21H,3-4,7,11-13,15H2,1-2H3/t16-,17+,21?
InChIKeyPZYXGJBLQIDCBF-QRTHJKPMSA-N
XLogP4.74
TPSA100.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.95
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The IUPAC name of 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione (CID 166344519) is 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The canonical SMILES for 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is C[C@@H]1CN(C(=O)c2ccc3c(c2)C(=O)N(CC2CCCO2)C3=O)C[C@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1.
What is the InChIKey of 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
The InChIKey is PZYXGJBLQIDCBF-QRTHJKPMSA-N. The full InChI is InChI=1S/C29H29Cl3N6O4/c1-16-11-35(12-17(2)36(16)13-20-14-38(34-33-20)26-24(31)9-19(30)10-25(26)32)27(39)18-5-6-22-23(8-18)29(41)37(28(22)40)15-21-4-3-7-42-21/h5-6,8-10,14,16-17,21H,3-4,7,11-13,15H2,1-2H3/t16-,17+,21?.
What are the key properties of 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione?
5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione has a molecular weight of 631.95 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazine-1-carbonyl]-2-(oxolan-2-ylmethyl)isoindole-1,3-dione is sourced from PubChem (CID 166344519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).