methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate

C34H39F3N2O3 — CID 22995675

IUPACmethyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
SMILESCOC(=O)CC(C)(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C34H39F3N2O3/c1-33(24-31(40)42-2,26-10-4-3-5-11-26)20-8-9-21-39-22-18-28(19-23-39)38-32(41)30-13-7-6-12-29(30)25-14-16-27(17-15-25)34(35,36)37/h3-7,10-17,28H,8-9,18-24H2,1-2H3,(H,38,41)
InChIKeyBNJRTKZTSMGESU-UHFFFAOYSA-N
MW580.69 g/mol
LogP7.26
Rot. Bonds11

About methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate

methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate (PubChem CID 22995675) has the molecular formula C34H39F3N2O3 and a molecular weight of 580.69 g/mol. Its IUPAC name is methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate.

Molecular Properties

Compound Namemethyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
PubChem CID22995675
Molecular FormulaC34H39F3N2O3
Molecular Weight580.69 g/mol
Exact Mass580.29
IUPAC Namemethyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
SMILESCOC(=O)CC(C)(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1
InChIInChI=1S/C34H39F3N2O3/c1-33(24-31(40)42-2,26-10-4-3-5-11-26)20-8-9-21-39-22-18-28(19-23-39)38-32(41)30-13-7-6-12-29(30)25-14-16-27(17-15-25)34(35,36)37/h3-7,10-17,28H,8-9,18-24H2,1-2H3,(H,38,41)
InChIKeyBNJRTKZTSMGESU-UHFFFAOYSA-N
XLogP7.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.69
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate 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

methyl 3-ethyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate
CID 22995521
2-ethoxyethyl 3-methyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 70027950
ethyl 3-methyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995560
methyl 3-methyl-6-[4-[[2-(3-methylphenyl)benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995688
methyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995535
methyl 6-[4-[[5-chloro-2-(4-chlorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 22995585
methyl 3-ethyl-3-(4-fluorophenyl)-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995602
tert-butyl 6-[4-[[2-(3-fluorophenyl)benzoyl]amino]piperidin-1-yl]-3-methyl-3-phenylhexanoate
CID 70030535
butyl 3-ethyl-3-phenyl-6-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]hexanoate
CID 22995586
propyl 3-ethyl-3-phenyl-5-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]pentanoate
CID 22995694
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
propan-2-yl 3-methyl-6-[4-[methyl-[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]-3-phenylhexanoate
CID 22995645

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The IUPAC name of methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate (CID 22995675) is methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate.
What is the SMILES notation for methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The canonical SMILES for methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate is COC(=O)CC(C)(CCCCN1CCC(NC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)CC1)c1ccccc1.
What is the InChIKey of methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
The InChIKey is BNJRTKZTSMGESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39F3N2O3/c1-33(24-31(40)42-2,26-10-4-3-5-11-26)20-8-9-21-39-22-18-28(19-23-39)38-32(41)30-13-7-6-12-29(30)25-14-16-27(17-15-25)34(35,36)37/h3-7,10-17,28H,8-9,18-24H2,1-2H3,(H,38,41).
What are the key properties of methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate?
methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate has a molecular weight of 580.69 g/mol, XLogP of 7.26, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-phenyl-7-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]heptanoate is sourced from PubChem (CID 22995675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).