2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone

C31H40Cl3N5O2 — CID 166352890

IUPAC2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C31H40Cl3N5O2/c1-19-14-37(28(40)18-41-27-10-9-21(30(3,4)5)11-24(27)31(6,7)8)15-20(2)38(19)16-23-17-39(36-35-23)29-25(33)12-22(32)13-26(29)34/h9-13,17,19-20H,14-16,18H2,1-8H3/t19-,20+
InChIKeyMEVKQZLMANCIKR-BGYRXZFFSA-N
MW621.05 g/mol
LogP7.32
Rot. Bonds6

About 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone

2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 166352890) has the molecular formula C31H40Cl3N5O2 and a molecular weight of 621.05 g/mol. Its IUPAC name is 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone
PubChem CID166352890
Molecular FormulaC31H40Cl3N5O2
Molecular Weight621.05 g/mol
Exact Mass619.22
IUPAC Name2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone
SMILESC[C@@H]1CN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1
InChIInChI=1S/C31H40Cl3N5O2/c1-19-14-37(28(40)18-41-27-10-9-21(30(3,4)5)11-24(27)31(6,7)8)15-20(2)38(19)16-23-17-39(36-35-23)29-25(33)12-22(32)13-26(29)34/h9-13,17,19-20H,14-16,18H2,1-8H3/t19-,20+
InChIKeyMEVKQZLMANCIKR-BGYRXZFFSA-N
XLogP7.32
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.05
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone 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-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone (CID 166352890) is 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone is C[C@@H]1CN(C(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)C[C@H](C)N1Cc1cn(-c2c(Cl)cc(Cl)cc2Cl)nn1.
What is the InChIKey of 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is MEVKQZLMANCIKR-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H40Cl3N5O2/c1-19-14-37(28(40)18-41-27-10-9-21(30(3,4)5)11-24(27)31(6,7)8)15-20(2)38(19)16-23-17-39(36-35-23)29-25(33)12-22(32)13-26(29)34/h9-13,17,19-20H,14-16,18H2,1-8H3/t19-,20+.
What are the key properties of 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone?
2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 621.05 g/mol, XLogP of 7.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-ditert-butylphenoxy)-1-[(3R,5S)-3,5-dimethyl-4-[[1-(2,4,6-trichlorophenyl)triazol-4-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 166352890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).