N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride

C23H27Cl2F4N3O — CID 87734830

IUPACN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
SMILESCN(Cc1cc(F)cc(C(F)(F)F)c1)C(=O)C1(N2CCNCC2)Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C23H25F4N3O.2ClH/c1-29(15-16-10-19(23(25,26)27)12-20(24)11-16)21(31)22(30-8-6-28-7-9-30)13-17-4-2-3-5-18(17)14-22;;/h2-5,10-12,28H,6-9,13-15H2,1H3;2*1H
InChIKeyZOIAOBTXDWHTAK-UHFFFAOYSA-N
MW508.39 g/mol
LogP4.09
Rot. Bonds4

About N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride

N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride (PubChem CID 87734830) has the molecular formula C23H27Cl2F4N3O and a molecular weight of 508.39 g/mol. Its IUPAC name is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
PubChem CID87734830
Molecular FormulaC23H27Cl2F4N3O
Molecular Weight508.39 g/mol
Exact Mass507.15
IUPAC NameN-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride
SMILESCN(Cc1cc(F)cc(C(F)(F)F)c1)C(=O)C1(N2CCNCC2)Cc2ccccc2C1.Cl.Cl
InChIInChI=1S/C23H25F4N3O.2ClH/c1-29(15-16-10-19(23(25,26)27)12-20(24)11-16)21(31)22(30-8-6-28-7-9-30)13-17-4-2-3-5-18(17)14-22;;/h2-5,10-12,28H,6-9,13-15H2,1H3;2*1H
InChIKeyZOIAOBTXDWHTAK-UHFFFAOYSA-N
XLogP4.09
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.39
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The IUPAC name of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride (CID 87734830) is N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride.
What is the SMILES notation for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The canonical SMILES for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride is CN(Cc1cc(F)cc(C(F)(F)F)c1)C(=O)C1(N2CCNCC2)Cc2ccccc2C1.Cl.Cl.
What is the InChIKey of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
The InChIKey is ZOIAOBTXDWHTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4N3O.2ClH/c1-29(15-16-10-19(23(25,26)27)12-20(24)11-16)21(31)22(30-8-6-28-7-9-30)13-17-4-2-3-5-18(17)14-22;;/h2-5,10-12,28H,6-9,13-15H2,1H3;2*1H.
What are the key properties of N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride?
N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride has a molecular weight of 508.39 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-N-methyl-2-piperazin-1-yl-1,3-dihydroindene-2-carboxamide;dihydrochloride is sourced from PubChem (CID 87734830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).