3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid

C36H33Cl2F3N2O2 — CID 69437187

IUPAC3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(Cn2c(-c3ccccc3)c(CN3CCC(c4c(Cl)cccc4Cl)CC3)c3ccccc32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H32Cl2N2.C2HF3O2/c1-24-9-7-10-25(21-24)22-38-32-16-6-5-13-28(32)29(34(38)27-11-3-2-4-12-27)23-37-19-17-26(18-20-37)33-30(35)14-8-15-31(33)36;3-2(4,5)1(6)7/h2-16,21,26H,17-20,22-23H2,1H3;(H,6,7)
InChIKeyKHHKIWGYIPCSIW-UHFFFAOYSA-N
MW653.57 g/mol
LogP9.98
Rot. Bonds6

About 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid

3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid (PubChem CID 69437187) has the molecular formula C36H33Cl2F3N2O2 and a molecular weight of 653.57 g/mol. Its IUPAC name is 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid
PubChem CID69437187
Molecular FormulaC36H33Cl2F3N2O2
Molecular Weight653.57 g/mol
Exact Mass652.19
IUPAC Name3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid
SMILESCc1cccc(Cn2c(-c3ccccc3)c(CN3CCC(c4c(Cl)cccc4Cl)CC3)c3ccccc32)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H32Cl2N2.C2HF3O2/c1-24-9-7-10-25(21-24)22-38-32-16-6-5-13-28(32)29(34(38)27-11-3-2-4-12-27)23-37-19-17-26(18-20-37)33-30(35)14-8-15-31(33)36;3-2(4,5)1(6)7/h2-16,21,26H,17-20,22-23H2,1H3;(H,6,7)
InChIKeyKHHKIWGYIPCSIW-UHFFFAOYSA-N
XLogP9.98
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.57
LogP ≤ 59.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid
CID 69434952
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid
CID 87832532
2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 69076815
2-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]-1-morpholin-4-ylethanone;hydrochloride
CID 69075774
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-methylindol-1-yl]-N,N-dimethylacetamide
CID 69185976
2-methyl-1-[(3-methylphenyl)methyl]indole-3-carboxylic acid
CID 91690082
N-(1-acetylpiperidin-4-yl)-2-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]acetamide
CID 69078033
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
1-(1-benzylpiperidin-4-yl)-4-[(3-methylphenyl)methyl]piperazine;oxalic acid
CID 17366774
1-[(2,6-dichlorophenyl)methyl]-4-[(3-methylphenyl)methyl]piperazine
CID 22195536
2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide
CID 69071114
[2-phenyl-3-(piperidin-1-ylmethyl)indol-1-yl]methanol
CID 102581039

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid (CID 69437187) is 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid is Cc1cccc(Cn2c(-c3ccccc3)c(CN3CCC(c4c(Cl)cccc4Cl)CC3)c3ccccc32)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid?
The InChIKey is KHHKIWGYIPCSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32Cl2N2.C2HF3O2/c1-24-9-7-10-25(21-24)22-38-32-16-6-5-13-28(32)29(34(38)27-11-3-2-4-12-27)23-37-19-17-26(18-20-37)33-30(35)14-8-15-31(33)36;3-2(4,5)1(6)7/h2-16,21,26H,17-20,22-23H2,1H3;(H,6,7).
What are the key properties of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid?
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid has a molecular weight of 653.57 g/mol, XLogP of 9.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69437187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).