N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide

C35H42F3N3O5 — CID 139949160

IUPACN-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cccc(OC)c1CCCC(=O)NCCCCN1CCOC(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C35H42F3N3O5/c1-44-31-12-8-13-32(45-2)30(31)11-7-14-33(42)39-19-5-6-20-41-21-22-46-27(24-41)23-40-34(43)29-10-4-3-9-28(29)25-15-17-26(18-16-25)35(36,37)38/h3-4,8-10,12-13,15-18,27H,5-7,11,14,19-24H2,1-2H3,(H,39,42)(H,40,43)
InChIKeyHCQHLMQEPKISKM-UHFFFAOYSA-N
MW641.73 g/mol
LogP5.74
Rot. Bonds15

About N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 139949160) has the molecular formula C35H42F3N3O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID139949160
Molecular FormulaC35H42F3N3O5
Molecular Weight641.73 g/mol
Exact Mass641.31
IUPAC NameN-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCOc1cccc(OC)c1CCCC(=O)NCCCCN1CCOC(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C35H42F3N3O5/c1-44-31-12-8-13-32(45-2)30(31)11-7-14-33(42)39-19-5-6-20-41-21-22-46-27(24-41)23-40-34(43)29-10-4-3-9-28(29)25-15-17-26(18-16-25)35(36,37)38/h3-4,8-10,12-13,15-18,27H,5-7,11,14,19-24H2,1-2H3,(H,39,42)(H,40,43)
InChIKeyHCQHLMQEPKISKM-UHFFFAOYSA-N
XLogP5.74
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.73
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide 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 N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 139949160) is N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is COc1cccc(OC)c1CCCC(=O)NCCCCN1CCOC(CNC(=O)c2ccccc2-c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is HCQHLMQEPKISKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N3O5/c1-44-31-12-8-13-32(45-2)30(31)11-7-14-33(42)39-19-5-6-20-41-21-22-46-27(24-41)23-40-34(43)29-10-4-3-9-28(29)25-15-17-26(18-16-25)35(36,37)38/h3-4,8-10,12-13,15-18,27H,5-7,11,14,19-24H2,1-2H3,(H,39,42)(H,40,43).
What are the key properties of N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 641.73 g/mol, XLogP of 5.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[4-(2,6-dimethoxyphenyl)butanoylamino]butyl]morpholin-2-yl]methyl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 139949160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).