3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine

C28H28F2N4 — CID 155545405

IUPAC3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3nc(-c4cccc(F)c4)n[nH]3)ccc21
InChIInChI=1S/C28H28F2N4/c1-34(2)16-4-14-28(22-8-10-23(29)11-9-22)15-13-19-17-21(7-12-25(19)28)27-31-26(32-33-27)20-5-3-6-24(30)18-20/h3,5-12,17-18H,4,13-16H2,1-2H3,(H,31,32,33)
InChIKeyBDLUWEHQMOAJNO-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.99
Rot. Bonds7

About 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine

3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 155545405) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID155545405
Molecular FormulaC28H28F2N4
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3nc(-c4cccc(F)c4)n[nH]3)ccc21
InChIInChI=1S/C28H28F2N4/c1-34(2)16-4-14-28(22-8-10-23(29)11-9-22)15-13-19-17-21(7-12-25(19)28)27-31-26(32-33-27)20-5-3-6-24(30)18-20/h3,5-12,17-18H,4,13-16H2,1-2H3,(H,31,32,33)
InChIKeyBDLUWEHQMOAJNO-UHFFFAOYSA-N
XLogP5.99
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine (CID 155545405) is 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3nc(-c4cccc(F)c4)n[nH]3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is BDLUWEHQMOAJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-34(2)16-4-14-28(22-8-10-23(29)11-9-22)15-13-19-17-21(7-12-25(19)28)27-31-26(32-33-27)20-5-3-6-24(30)18-20/h3,5-12,17-18H,4,13-16H2,1-2H3,(H,31,32,33).
What are the key properties of 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine has a molecular weight of 458.56 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorophenyl)-5-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 155545405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).