2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

C37H41F3N4O3 — CID 166346524

IUPAC2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCOc1ccc(/C=C2/CCCC3C2=NN(C(=O)CN2C(C)CN(c4ccc(C(F)(F)F)cc4)CC2C)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H41F3N4O3/c1-24-21-42(30-14-12-29(13-15-30)37(38,39)40)22-25(2)43(24)23-34(45)44-36(27-10-18-32(47-4)19-11-27)33-7-5-6-28(35(33)41-44)20-26-8-16-31(46-3)17-9-26/h8-20,24-25,33,36H,5-7,21-23H2,1-4H3/b28-20-
InChIKeySDZPRUVPQGHADM-RRAHZORUSA-N
MW646.75 g/mol
LogP7.44
Rot. Bonds7

About 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone

2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (PubChem CID 166346524) has the molecular formula C37H41F3N4O3 and a molecular weight of 646.75 g/mol. Its IUPAC name is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.

Molecular Properties

Compound Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
PubChem CID166346524
Molecular FormulaC37H41F3N4O3
Molecular Weight646.75 g/mol
Exact Mass646.31
IUPAC Name2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone
SMILESCOc1ccc(/C=C2/CCCC3C2=NN(C(=O)CN2C(C)CN(c4ccc(C(F)(F)F)cc4)CC2C)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C37H41F3N4O3/c1-24-21-42(30-14-12-29(13-15-30)37(38,39)40)22-25(2)43(24)23-34(45)44-36(27-10-18-32(47-4)19-11-27)33-7-5-6-28(35(33)41-44)20-26-8-16-31(46-3)17-9-26/h8-20,24-25,33,36H,5-7,21-23H2,1-4H3/b28-20-
InChIKeySDZPRUVPQGHADM-RRAHZORUSA-N
XLogP7.44
TPSA57.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.75
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The IUPAC name of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone (CID 166346524) is 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone.
What is the SMILES notation for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The canonical SMILES for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is COc1ccc(/C=C2/CCCC3C2=NN(C(=O)CN2C(C)CN(c4ccc(C(F)(F)F)cc4)CC2C)C3c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
The InChIKey is SDZPRUVPQGHADM-RRAHZORUSA-N. The full InChI is InChI=1S/C37H41F3N4O3/c1-24-21-42(30-14-12-29(13-15-30)37(38,39)40)22-25(2)43(24)23-34(45)44-36(27-10-18-32(47-4)19-11-27)33-7-5-6-28(35(33)41-44)20-26-8-16-31(46-3)17-9-26/h8-20,24-25,33,36H,5-7,21-23H2,1-4H3/b28-20-.
What are the key properties of 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone?
2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone has a molecular weight of 646.75 g/mol, XLogP of 7.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethyl-4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]-1-[(7Z)-3-(4-methoxyphenyl)-7-[(4-methoxyphenyl)methylidene]-3a,4,5,6-tetrahydro-3H-indazol-2-yl]ethanone is sourced from PubChem (CID 166346524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).