3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid

C41H35Cl2F3N2O2 — CID 69434952

IUPAC3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid
SMILESClc1cccc(Cl)c1C1CCN(Cc2c(-c3ccccc3)n(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H34Cl2N2.C2HF3O2/c40-35-15-9-16-36(41)38(35)31-22-24-42(25-23-31)27-34-33-14-7-8-17-37(33)43(39(34)32-12-5-2-6-13-32)26-28-18-20-30(21-19-28)29-10-3-1-4-11-29;3-2(4,5)1(6)7/h1-21,31H,22-27H2;(H,6,7)
InChIKeyLNHCIBCXNJOVGS-UHFFFAOYSA-N
MW715.64 g/mol
LogP11.34
Rot. Bonds7

About 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid

3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid (PubChem CID 69434952) has the molecular formula C41H35Cl2F3N2O2 and a molecular weight of 715.64 g/mol. Its IUPAC name is 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid
PubChem CID69434952
Molecular FormulaC41H35Cl2F3N2O2
Molecular Weight715.64 g/mol
Exact Mass714.20
IUPAC Name3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid
SMILESClc1cccc(Cl)c1C1CCN(Cc2c(-c3ccccc3)n(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H34Cl2N2.C2HF3O2/c40-35-15-9-16-36(41)38(35)31-22-24-42(25-23-31)27-34-33-14-7-8-17-37(33)43(39(34)32-12-5-2-6-13-32)26-28-18-20-30(21-19-28)29-10-3-1-4-11-29;3-2(4,5)1(6)7/h1-21,31H,22-27H2;(H,6,7)
InChIKeyLNHCIBCXNJOVGS-UHFFFAOYSA-N
XLogP11.34
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.64
LogP ≤ 511.34
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-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid
CID 87832532
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1-[(3-methylphenyl)methyl]-2-phenylindole;2,2,2-trifluoroacetic acid
CID 69437187
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-phenyl-3-(piperidin-1-ylmethyl)indol-1-yl]methanol
CID 102581039
2-(4-chlorophenyl)-3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1H-indole
CID 11178875
N-(1-acetylpiperidin-4-yl)-2-[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-2-phenylindol-1-yl]acetamide
CID 69078033
2-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-(morpholine-4-carbonyl)indol-1-yl]-N-methylacetamide
CID 69071114
[4-[3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-1H-indole-2-carbonyl]piperazin-1-yl]-phenylmethanone
CID 69075099
1-benzyl-3-cyclohexyl-2-phenylindole-5-carboxylic acid
CID 11774213
2-[3-[[4-(2-chloro-6-fluorophenyl)piperidin-1-yl]methyl]-2-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptane-5-carbonyl]indol-1-yl]acetamide
CID 69183773

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid (CID 69434952) is 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid is Clc1cccc(Cl)c1C1CCN(Cc2c(-c3ccccc3)n(Cc3ccc(-c4ccccc4)cc3)c3ccccc23)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid?
The InChIKey is LNHCIBCXNJOVGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34Cl2N2.C2HF3O2/c40-35-15-9-16-36(41)38(35)31-22-24-42(25-23-31)27-34-33-14-7-8-17-37(33)43(39(34)32-12-5-2-6-13-32)26-28-18-20-30(21-19-28)29-10-3-1-4-11-29;3-2(4,5)1(6)7/h1-21,31H,22-27H2;(H,6,7).
What are the key properties of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid?
3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid has a molecular weight of 715.64 g/mol, XLogP of 11.34, 7 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]-2-phenyl-1-[(4-phenylphenyl)methyl]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69434952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).