2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole

C62H64F6N14 — CID 158663353

IUPAC2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole
SMILESCc1cccc(C)c1-n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3ccccc3n2C)CC1.Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3ccccc3n2C)CC1
InChIInChI=1S/2C31H32F3N7/c2*1-21-8-6-9-22(2)28(21)41-30(35-36-37-41)29(24-11-7-12-25(18-24)31(32,33)34)40-16-14-39(15-17-40)20-26-19-23-10-4-5-13-27(23)38(26)3/h2*4-13,18-19,29H,14-17,20H2,1-3H3/t2*29-/m10/s1
InChIKeyIDANTSSMUNKQNA-QMUMRZNJSA-N
MW1119.28 g/mol
LogP11.39
Rot. Bonds12

About 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole

2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole (PubChem CID 158663353) has the molecular formula C62H64F6N14 and a molecular weight of 1119.28 g/mol. Its IUPAC name is 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole.

Molecular Properties

Compound Name2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole
PubChem CID158663353
Molecular FormulaC62H64F6N14
Molecular Weight1119.28 g/mol
Exact Mass1118.53
IUPAC Name2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole
SMILESCc1cccc(C)c1-n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3ccccc3n2C)CC1.Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3ccccc3n2C)CC1
InChIInChI=1S/2C31H32F3N7/c2*1-21-8-6-9-22(2)28(21)41-30(35-36-37-41)29(24-11-7-12-25(18-24)31(32,33)34)40-16-14-39(15-17-40)20-26-19-23-10-4-5-13-27(23)38(26)3/h2*4-13,18-19,29H,14-17,20H2,1-3H3/t2*29-/m10/s1
InChIKeyIDANTSSMUNKQNA-QMUMRZNJSA-N
XLogP11.39
TPSA110.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.28
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole?
The IUPAC name of 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole (CID 158663353) is 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole.
What is the SMILES notation for 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole?
The canonical SMILES for 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole is Cc1cccc(C)c1-n1nnnc1[C@@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3ccccc3n2C)CC1.Cc1cccc(C)c1-n1nnnc1[C@H](c1cccc(C(F)(F)F)c1)N1CCN(Cc2cc3ccccc3n2C)CC1.
What is the InChIKey of 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole?
The InChIKey is IDANTSSMUNKQNA-QMUMRZNJSA-N. The full InChI is InChI=1S/2C31H32F3N7/c2*1-21-8-6-9-22(2)28(21)41-30(35-36-37-41)29(24-11-7-12-25(18-24)31(32,33)34)40-16-14-39(15-17-40)20-26-19-23-10-4-5-13-27(23)38(26)3/h2*4-13,18-19,29H,14-17,20H2,1-3H3/t2*29-/m10/s1.
What are the key properties of 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole?
2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole has a molecular weight of 1119.28 g/mol, XLogP of 11.39, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole;2-[[4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylindole is sourced from PubChem (CID 158663353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).