[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride

C34H41Cl3F3N5O — CID 129186031

IUPAC[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cc(OC(F)(F)F)ccc1-c1cn(CC2CCNCC2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12
InChIInChI=1S/C34H39ClF3N5O.2ClH/c35-32-4-2-1-3-26(32)22-42-15-13-41(14-16-42)20-25-5-8-33-30(17-25)31(23-43(33)21-24-9-11-40-12-10-24)29-7-6-28(18-27(29)19-39)44-34(36,37)38;;/h1-8,17-18,23-24,40H,9-16,19-22,39H2;2*1H
InChIKeyZKOIMZHJMVNXLB-UHFFFAOYSA-N
MW699.09 g/mol
LogP7.48
Rot. Bonds9

About [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride

[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride (PubChem CID 129186031) has the molecular formula C34H41Cl3F3N5O and a molecular weight of 699.09 g/mol. Its IUPAC name is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride.

Molecular Properties

Compound Name[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride
PubChem CID129186031
Molecular FormulaC34H41Cl3F3N5O
Molecular Weight699.09 g/mol
Exact Mass697.23
IUPAC Name[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride
SMILESCl.Cl.NCc1cc(OC(F)(F)F)ccc1-c1cn(CC2CCNCC2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12
InChIInChI=1S/C34H39ClF3N5O.2ClH/c35-32-4-2-1-3-26(32)22-42-15-13-41(14-16-42)20-25-5-8-33-30(17-25)31(23-43(33)21-24-9-11-40-12-10-24)29-7-6-28(18-27(29)19-39)44-34(36,37)38;;/h1-8,17-18,23-24,40H,9-16,19-22,39H2;2*1H
InChIKeyZKOIMZHJMVNXLB-UHFFFAOYSA-N
XLogP7.48
TPSA58.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.09
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride?
The IUPAC name of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride (CID 129186031) is [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride.
What is the SMILES notation for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride?
The canonical SMILES for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride is Cl.Cl.NCc1cc(OC(F)(F)F)ccc1-c1cn(CC2CCNCC2)c2ccc(CN3CCN(Cc4ccccc4Cl)CC3)cc12.
What is the InChIKey of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride?
The InChIKey is ZKOIMZHJMVNXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClF3N5O.2ClH/c35-32-4-2-1-3-26(32)22-42-15-13-41(14-16-42)20-25-5-8-33-30(17-25)31(23-43(33)21-24-9-11-40-12-10-24)29-7-6-28(18-27(29)19-39)44-34(36,37)38;;/h1-8,17-18,23-24,40H,9-16,19-22,39H2;2*1H.
What are the key properties of [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride?
[2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride has a molecular weight of 699.09 g/mol, XLogP of 7.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[5-[[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methyl]-1-(piperidin-4-ylmethyl)indol-3-yl]-5-(trifluoromethoxy)phenyl]methanamine;dihydrochloride is sourced from PubChem (CID 129186031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).