2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole

C22H20F3N5 — CID 70868088

IUPAC2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole
SMILESFC(F)(F)C1CCC2=C(CC(c3ccccc3)N2c2cccc(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C22H20F3N5/c23-22(24,25)17-9-10-19-16(11-17)13-20(14-5-2-1-3-6-14)30(19)18-8-4-7-15(12-18)21-26-28-29-27-21/h1-8,12,17,20H,9-11,13H2,(H,26,27,28,29)
InChIKeyZMVMHURZKPFUFC-UHFFFAOYSA-N
MW411.43 g/mol
LogP5.43
Rot. Bonds3

About 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole

2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole (PubChem CID 70868088) has the molecular formula C22H20F3N5 and a molecular weight of 411.43 g/mol. Its IUPAC name is 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole.

Molecular Properties

Compound Name2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole
PubChem CID70868088
Molecular FormulaC22H20F3N5
Molecular Weight411.43 g/mol
Exact Mass411.17
IUPAC Name2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole
SMILESFC(F)(F)C1CCC2=C(CC(c3ccccc3)N2c2cccc(-c3nn[nH]n3)c2)C1
InChIInChI=1S/C22H20F3N5/c23-22(24,25)17-9-10-19-16(11-17)13-20(14-5-2-1-3-6-14)30(19)18-8-4-7-15(12-18)21-26-28-29-27-21/h1-8,12,17,20H,9-11,13H2,(H,26,27,28,29)
InChIKeyZMVMHURZKPFUFC-UHFFFAOYSA-N
XLogP5.43
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.43
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole?
The IUPAC name of 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole (CID 70868088) is 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole.
What is the SMILES notation for 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole?
The canonical SMILES for 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole is FC(F)(F)C1CCC2=C(CC(c3ccccc3)N2c2cccc(-c3nn[nH]n3)c2)C1.
What is the InChIKey of 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole?
The InChIKey is ZMVMHURZKPFUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N5/c23-22(24,25)17-9-10-19-16(11-17)13-20(14-5-2-1-3-6-14)30(19)18-8-4-7-15(12-18)21-26-28-29-27-21/h1-8,12,17,20H,9-11,13H2,(H,26,27,28,29).
What are the key properties of 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole?
2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole has a molecular weight of 411.43 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-1-[3-(2H-tetrazol-5-yl)phenyl]-5-(trifluoromethyl)-2,3,4,5,6,7-hexahydroindole is sourced from PubChem (CID 70868088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).