N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

C23H23F3N6O2 — CID 68518274

IUPACN-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(F)c(F)c4F)CC3)n2)c1C
InChIInChI=1S/C23H23F3N6O2/c1-13-17(29-14(2)33)4-3-5-18(13)30-22-27-12-28-23(31-22)32-10-8-15(9-11-32)34-19-7-6-16(24)20(25)21(19)26/h3-7,12,15H,8-11H2,1-2H3,(H,29,33)(H,27,28,30,31)
InChIKeyJQCBBMUXVSDEHY-UHFFFAOYSA-N
MW472.47 g/mol
LogP4.35
Rot. Bonds6

About N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide

N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 68518274) has the molecular formula C23H23F3N6O2 and a molecular weight of 472.47 g/mol. Its IUPAC name is N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID68518274
Molecular FormulaC23H23F3N6O2
Molecular Weight472.47 g/mol
Exact Mass472.18
IUPAC NameN-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(F)c(F)c4F)CC3)n2)c1C
InChIInChI=1S/C23H23F3N6O2/c1-13-17(29-14(2)33)4-3-5-18(13)30-22-27-12-28-23(31-22)32-10-8-15(9-11-32)34-19-7-6-16(24)20(25)21(19)26/h3-7,12,15H,8-11H2,1-2H3,(H,29,33)(H,27,28,30,31)
InChIKeyJQCBBMUXVSDEHY-UHFFFAOYSA-N
XLogP4.35
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 68518274) is N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(F)c(F)c4F)CC3)n2)c1C.
What is the InChIKey of N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is JQCBBMUXVSDEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O2/c1-13-17(29-14(2)33)4-3-5-18(13)30-22-27-12-28-23(31-22)32-10-8-15(9-11-32)34-19-7-6-16(24)20(25)21(19)26/h3-7,12,15H,8-11H2,1-2H3,(H,29,33)(H,27,28,30,31).
What are the key properties of N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 472.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-3-[[4-[4-(2,3,4-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 68518274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).