4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide

C31H40F3N7O6 — CID 162544689

IUPAC4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide
SMILESCc1nc(Nc2ccc(C(=O)NCCCOCCOCCOCCCNC(=O)c3ccc(CN)cc3)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C31H40F3N7O6/c1-22-38-29(41-30(39-22)47-21-31(32,33)34)40-26-10-8-25(9-11-26)28(43)37-13-3-15-45-17-19-46-18-16-44-14-2-12-36-27(42)24-6-4-23(20-35)5-7-24/h4-11H,2-3,12-21,35H2,1H3,(H,36,42)(H,37,43)(H,38,39,40,41)
InChIKeySPNANQODBHSTFD-UHFFFAOYSA-N
MW663.70 g/mol
LogP3.31
Rot. Bonds21

About 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide

4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide (PubChem CID 162544689) has the molecular formula C31H40F3N7O6 and a molecular weight of 663.70 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide.

Molecular Properties

Compound Name4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide
PubChem CID162544689
Molecular FormulaC31H40F3N7O6
Molecular Weight663.70 g/mol
Exact Mass663.30
IUPAC Name4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide
SMILESCc1nc(Nc2ccc(C(=O)NCCCOCCOCCOCCCNC(=O)c3ccc(CN)cc3)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C31H40F3N7O6/c1-22-38-29(41-30(39-22)47-21-31(32,33)34)40-26-10-8-25(9-11-26)28(43)37-13-3-15-45-17-19-46-18-16-44-14-2-12-36-27(42)24-6-4-23(20-35)5-7-24/h4-11H,2-3,12-21,35H2,1H3,(H,36,42)(H,37,43)(H,38,39,40,41)
InChIKeySPNANQODBHSTFD-UHFFFAOYSA-N
XLogP3.31
TPSA171.84 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.70
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide?
The IUPAC name of 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide (CID 162544689) is 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide.
What is the SMILES notation for 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide?
The canonical SMILES for 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide is Cc1nc(Nc2ccc(C(=O)NCCCOCCOCCOCCCNC(=O)c3ccc(CN)cc3)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide?
The InChIKey is SPNANQODBHSTFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40F3N7O6/c1-22-38-29(41-30(39-22)47-21-31(32,33)34)40-26-10-8-25(9-11-26)28(43)37-13-3-15-45-17-19-46-18-16-44-14-2-12-36-27(42)24-6-4-23(20-35)5-7-24/h4-11H,2-3,12-21,35H2,1H3,(H,36,42)(H,37,43)(H,38,39,40,41).
What are the key properties of 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide?
4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide has a molecular weight of 663.70 g/mol, XLogP of 3.31, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-[3-[2-[2-[3-[[4-[[4-methyl-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzoyl]amino]propoxy]ethoxy]ethoxy]propyl]benzamide is sourced from PubChem (CID 162544689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).