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

C28H28F2N4 — CID 155542856

IUPAC3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3n[nH]c(-c4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C28H28F2N4/c1-34(2)17-3-15-28(22-7-11-24(30)12-8-22)16-14-20-18-21(6-13-25(20)28)27-31-26(32-33-27)19-4-9-23(29)10-5-19/h4-13,18H,3,14-17H2,1-2H3,(H,31,32,33)
InChIKeyLNFBNRPKDTWLAR-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.99
Rot. Bonds7

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

3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine (PubChem CID 155542856) has the molecular formula C28H28F2N4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
PubChem CID155542856
Molecular FormulaC28H28F2N4
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine
SMILESCN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3n[nH]c(-c4ccc(F)cc4)n3)ccc21
InChIInChI=1S/C28H28F2N4/c1-34(2)17-3-15-28(22-7-11-24(30)12-8-22)16-14-20-18-21(6-13-25(20)28)27-31-26(32-33-27)19-4-9-23(29)10-5-19/h4-13,18H,3,14-17H2,1-2H3,(H,31,32,33)
InChIKeyLNFBNRPKDTWLAR-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-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine (CID 155542856) is 3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine is CN(C)CCCC1(c2ccc(F)cc2)CCc2cc(-c3n[nH]c(-c4ccc(F)cc4)n3)ccc21.
What is the InChIKey of 3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
The InChIKey is LNFBNRPKDTWLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4/c1-34(2)17-3-15-28(22-7-11-24(30)12-8-22)16-14-20-18-21(6-13-25(20)28)27-31-26(32-33-27)19-4-9-23(29)10-5-19/h4-13,18H,3,14-17H2,1-2H3,(H,31,32,33).
What are the key properties of 3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine?
3-[1-(4-fluorophenyl)-5-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-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-[5-(4-fluorophenyl)-1H-1,2,4-triazol-3-yl]-2,3-dihydroinden-1-yl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 155542856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).