[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

C34H37F3N4O — CID 87681970

IUPAC[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C34H37F3N4O/c1-23-7-5-8-24(2)31(23)25-13-15-39(16-14-25)22-29-28-11-3-4-12-30(28)38-32(29)33(42)41-19-17-40(18-20-41)27-10-6-9-26(21-27)34(35,36)37/h3-12,21,25,38H,13-20,22H2,1-2H3
InChIKeyZBABEFMWVZBMOW-UHFFFAOYSA-N
MW574.69 g/mol
LogP7.15
Rot. Bonds5

About [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (PubChem CID 87681970) has the molecular formula C34H37F3N4O and a molecular weight of 574.69 g/mol. Its IUPAC name is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
PubChem CID87681970
Molecular FormulaC34H37F3N4O
Molecular Weight574.69 g/mol
Exact Mass574.29
IUPAC Name[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
SMILESCc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c3ccccc23)CC1
InChIInChI=1S/C34H37F3N4O/c1-23-7-5-8-24(2)31(23)25-13-15-39(16-14-25)22-29-28-11-3-4-12-30(28)38-32(29)33(42)41-19-17-40(18-20-41)27-10-6-9-26(21-27)34(35,36)37/h3-12,21,25,38H,13-20,22H2,1-2H3
InChIKeyZBABEFMWVZBMOW-UHFFFAOYSA-N
XLogP7.15
TPSA42.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.69
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone with MolForge

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

Launch Full Analysis

Related Compounds

Dirlotapide
CID 9917862
LY-517717
CID 9939865
Rhetsinine
CID 99652
Ezm-0414
CID 146395245
(5-fluoro-1H-indol-2-yl)(4-methylpiperazin-1-yl)methanone
CID 4906599
2-(4-benzylpiperidine-1-carbonyl)-1H-indole-5-carboximidamide
CID 444980
1-(3-Carbamimidoyl-benzyl)-4-methyl-1H-indole-2-carboxylic acid 3,5-dimethyl-benzylamide
CID 446984
Indolyl quinolinone deriv. 10
CID 5329376
Indolyl quinolinone deriv. 11
CID 5329377
N-[4-[2-(7-cyano-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]cyclohexyl]-1H-indole-2-carboxamide
CID 9910352
N,1-bis[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indole-2-carboxamide
CID 10343097
2,2,2-trifluoroacetate; N-benzyl-4-[({1-[(3-carbamimidoylphenyl)methyl]-4-methyl-1H-indol-2-yl}formamido)methyl]-N,N-dimethylanilinium
CID 10897551

Frequently Asked Questions

What is the IUPAC name of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The IUPAC name of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone (CID 87681970) is [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is Cc1cccc(C)c1C1CCN(Cc2c(C(=O)N3CCN(c4cccc(C(F)(F)F)c4)CC3)[nH]c3ccccc23)CC1.
What is the InChIKey of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
The InChIKey is ZBABEFMWVZBMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N4O/c1-23-7-5-8-24(2)31(23)25-13-15-39(16-14-25)22-29-28-11-3-4-12-30(28)38-32(29)33(42)41-19-17-40(18-20-41)27-10-6-9-26(21-27)34(35,36)37/h3-12,21,25,38H,13-20,22H2,1-2H3.
What are the key properties of [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone?
[3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone has a molecular weight of 574.69 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,6-dimethylphenyl)piperidin-1-yl]methyl]-1H-indol-2-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 87681970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).