N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C41H46F3N9O7 — CID 53348186

IUPACN-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc(Nc2ccc(OCCNC(=O)COCCOCCOCCOCCN)cc2)n1
InChIInChI=1S/C41H46F3N9O7/c1-28-7-8-32(50-39(55)29-4-2-5-30(24-29)41(42,43)44)25-35(28)52-37-34(6-3-14-47-37)38-48-27-49-40(53-38)51-31-9-11-33(12-10-31)60-17-15-46-36(54)26-59-23-22-58-21-20-57-19-18-56-16-13-45/h2-12,14,24-25,27H,13,15-23,26,45H2,1H3,(H,46,54)(H,47,52)(H,50,55)(H,48,49,51,53)
InChIKeyKMMUTXPSVYLUNZ-UHFFFAOYSA-N
MW833.87 g/mol
LogP5.52
Rot. Bonds24

About N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 53348186) has the molecular formula C41H46F3N9O7 and a molecular weight of 833.87 g/mol. Its IUPAC name is N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID53348186
Molecular FormulaC41H46F3N9O7
Molecular Weight833.87 g/mol
Exact Mass833.35
IUPAC NameN-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc(Nc2ccc(OCCNC(=O)COCCOCCOCCOCCN)cc2)n1
InChIInChI=1S/C41H46F3N9O7/c1-28-7-8-32(50-39(55)29-4-2-5-30(24-29)41(42,43)44)25-35(28)52-37-34(6-3-14-47-37)38-48-27-49-40(53-38)51-31-9-11-33(12-10-31)60-17-15-46-36(54)26-59-23-22-58-21-20-57-19-18-56-16-13-45/h2-12,14,24-25,27H,13,15-23,26,45H2,1H3,(H,46,54)(H,47,52)(H,50,55)(H,48,49,51,53)
InChIKeyKMMUTXPSVYLUNZ-UHFFFAOYSA-N
XLogP5.52
TPSA205.99 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500833.87
LogP ≤ 55.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 53348186) is N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1Nc1ncccc1-c1ncnc(Nc2ccc(OCCNC(=O)COCCOCCOCCOCCN)cc2)n1.
What is the InChIKey of N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KMMUTXPSVYLUNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46F3N9O7/c1-28-7-8-32(50-39(55)29-4-2-5-30(24-29)41(42,43)44)25-35(28)52-37-34(6-3-14-47-37)38-48-27-49-40(53-38)51-31-9-11-33(12-10-31)60-17-15-46-36(54)26-59-23-22-58-21-20-57-19-18-56-16-13-45/h2-12,14,24-25,27H,13,15-23,26,45H2,1H3,(H,46,54)(H,47,52)(H,50,55)(H,48,49,51,53).
What are the key properties of N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 833.87 g/mol, XLogP of 5.52, 24 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[4-[4-[2-[[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]anilino]-1,3,5-triazin-2-yl]-2-pyridinyl]amino]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 53348186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).