2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

C29H35F3N6O3 — CID 25177660

IUPAC2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H35F3N6O3/c1-3-21(25(39)40)19-20-7-13-24(14-8-20)41-18-17-37(2)27-34-26(35-28(36-27)38-15-5-4-6-16-38)33-23-11-9-22(10-12-23)29(30,31)32/h7-14,21H,3-6,15-19H2,1-2H3,(H,39,40)(H,33,34,35,36)
InChIKeyIIPKXLFQMUVYPN-UHFFFAOYSA-N
MW572.63 g/mol
LogP5.79
Rot. Bonds12

About 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid

2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (PubChem CID 25177660) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
PubChem CID25177660
Molecular FormulaC29H35F3N6O3
Molecular Weight572.63 g/mol
Exact Mass572.27
IUPAC Name2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O
InChIInChI=1S/C29H35F3N6O3/c1-3-21(25(39)40)19-20-7-13-24(14-8-20)41-18-17-37(2)27-34-26(35-28(36-27)38-15-5-4-6-16-38)33-23-11-9-22(10-12-23)29(30,31)32/h7-14,21H,3-6,15-19H2,1-2H3,(H,39,40)(H,33,34,35,36)
InChIKeyIIPKXLFQMUVYPN-UHFFFAOYSA-N
XLogP5.79
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.63
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

2-N-[4-(morpholin-4-ylmethyl)phenyl]-6-(2,4,6-trimethylphenoxy)-1,3,5-triazine-2,4-diamine
CID 146000668
N2-(4-methoxyphenyl)-6-morpholino-N4-(4-(trifluoromethyl)phenyl)-1,3,5-triazine-2,4-diamine
CID 42065581
Methyl 4-{6-[(2,4-difluorophenyl)amino]-4-morpholin-4-yl-1,3,5-triazin-2-yloxy}benzoate
CID 1500628
2-N,2-N-diethyl-6-N-(2-phenoxyethyl)-4-N-[4-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4,6-triamine
CID 117092046
methyl (2S)-2-[[4-(3-fluoroanilino)-6-[2-(4-methoxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]-4-methylpentanoate
CID 11363675
2-[[4-[2-[[4-(4-Fluoroanilino)-6-piperidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176831
2-[[4-[2-[[4-(4-Fluoroanilino)-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176832
2-[[4-[2-[[4-(2-Ethylpiperidin-1-yl)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176835
2-[[4-[2-[[4-(4-Fluoroanilino)-6-(4-phenylpiperidin-1-yl)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176895
2-[[4-[2-[[4-(4-Fluoroanilino)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176896
2-[[4-[2-[[4-(Diethylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176897
2-[[4-[2-[[4-(Cyclohexylamino)-6-(4-fluoroanilino)-1,3,5-triazin-2-yl]-methylamino]ethoxy]phenyl]methyl]butanoic acid
CID 25176899

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid (CID 25177660) is 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is CCC(Cc1ccc(OCCN(C)c2nc(Nc3ccc(C(F)(F)F)cc3)nc(N3CCCCC3)n2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
The InChIKey is IIPKXLFQMUVYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-3-21(25(39)40)19-20-7-13-24(14-8-20)41-18-17-37(2)27-34-26(35-28(36-27)38-15-5-4-6-16-38)33-23-11-9-22(10-12-23)29(30,31)32/h7-14,21H,3-6,15-19H2,1-2H3,(H,39,40)(H,33,34,35,36).
What are the key properties of 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid?
2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid has a molecular weight of 572.63 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[methyl-[4-piperidin-1-yl-6-[4-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]amino]ethoxy]phenyl]methyl]butanoic acid is sourced from PubChem (CID 25177660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).