N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

C44H44F3N13O4 — CID 91135373

IUPACN-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Nc2ncnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)n2)c1)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccc4)CC3)n2)c1
InChIInChI=1S/C44H44F3N13O4/c45-44(46,47)64-37-15-5-4-14-36(37)58-22-24-60(25-23-58)43-51-29-49-41(57-43)55-33-11-7-9-31(27-33)53-39(62)17-16-38(61)52-30-8-6-10-32(26-30)54-40-48-28-50-42(56-40)59-20-18-35(19-21-59)63-34-12-2-1-3-13-34/h1-15,26-29,35H,16-25H2,(H,52,61)(H,53,62)(H,48,50,54,56)(H,49,51,55,57)
InChIKeyHTZMIWSZNCAIAX-UHFFFAOYSA-N
MW875.92 g/mol
LogP7.17
Rot. Bonds15

About N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (PubChem CID 91135373) has the molecular formula C44H44F3N13O4 and a molecular weight of 875.92 g/mol. Its IUPAC name is N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.

Molecular Properties

Compound NameN-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
PubChem CID91135373
Molecular FormulaC44H44F3N13O4
Molecular Weight875.92 g/mol
Exact Mass875.36
IUPAC NameN-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
SMILESO=C(CCC(=O)Nc1cccc(Nc2ncnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)n2)c1)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccc4)CC3)n2)c1
InChIInChI=1S/C44H44F3N13O4/c45-44(46,47)64-37-15-5-4-14-36(37)58-22-24-60(25-23-58)43-51-29-49-41(57-43)55-33-11-7-9-31(27-33)53-39(62)17-16-38(61)52-30-8-6-10-32(26-30)54-40-48-28-50-42(56-40)59-20-18-35(19-21-59)63-34-12-2-1-3-13-34/h1-15,26-29,35H,16-25H2,(H,52,61)(H,53,62)(H,48,50,54,56)(H,49,51,55,57)
InChIKeyHTZMIWSZNCAIAX-UHFFFAOYSA-N
XLogP7.17
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500875.92
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide with MolForge

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Related Compounds

2,2,2-trifluoro-N-[3-[[4-(4-phenylmethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 87499064
2-methoxy-N-[3-[[4-(4-phenylmethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68561992
N-[3-[[4-[4-(2-phenylphenyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68518229
N-[3-[[4-[4-(3-phenylpropoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45137476
N-[2-fluoro-3-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[2-fluoro-5-[[4-(4-pyridin-2-yloxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
CID 91196561
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
N-[2-methyl-3-[[4-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 45137326
(2S)-N-[3-[[4-(4-phenylmethoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]oxolane-2-carboxamide
CID 68563552
ethyl 1-[4-(3-acetamidoanilino)-1,3,5-triazin-2-yl]piperidine-4-carboxylate
CID 68565223
4-[4-(5-benzylpyrimidin-2-yl)piperazin-1-yl]-N-[3-[(3S)-pyrrolidin-3-yl]oxyphenyl]-1,3,5-triazin-2-amine
CID 118034431
N-[3-[[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 90946782
N-[3-[[4-[4-(4-chloroanilino)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 68559705

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
The IUPAC name of N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (CID 91135373) is N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.
What is the SMILES notation for N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
The canonical SMILES for N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is O=C(CCC(=O)Nc1cccc(Nc2ncnc(N3CCN(c4ccccc4OC(F)(F)F)CC3)n2)c1)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccccc4)CC3)n2)c1.
What is the InChIKey of N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
The InChIKey is HTZMIWSZNCAIAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44F3N13O4/c45-44(46,47)64-37-15-5-4-14-36(37)58-22-24-60(25-23-58)43-51-29-49-41(57-43)55-33-11-7-9-31(27-33)53-39(62)17-16-38(61)52-30-8-6-10-32(26-30)54-40-48-28-50-42(56-40)59-20-18-35(19-21-59)63-34-12-2-1-3-13-34/h1-15,26-29,35H,16-25H2,(H,52,61)(H,53,62)(H,48,50,54,56)(H,49,51,55,57).
What are the key properties of N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?
N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide has a molecular weight of 875.92 g/mol, XLogP of 7.17, 15 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(4-phenoxypiperidin-1-yl)-1,3,5-triazin-2-yl]amino]phenyl]-N'-[3-[[4-[4-[2-(trifluoromethoxy)phenyl]piperazin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is sourced from PubChem (CID 91135373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).