3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C23H24F2N6O2 — CID 121312604

IUPAC3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)c(F)c4)CC3)n2)c1
InChIInChI=1S/C23H24F2N6O2/c1-26-21(32)16-3-2-4-17(12-16)29-22-27-14-28-23(30-22)31-9-7-18(8-10-31)33-13-15-5-6-19(24)20(25)11-15/h2-6,11-12,14,18H,7-10,13H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyVQVUFKXGMQSLJI-UHFFFAOYSA-N
MW454.48 g/mol
LogP3.44
Rot. Bonds7

About 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312604) has the molecular formula C23H24F2N6O2 and a molecular weight of 454.48 g/mol. Its IUPAC name is 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312604
Molecular FormulaC23H24F2N6O2
Molecular Weight454.48 g/mol
Exact Mass454.19
IUPAC Name3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)c(F)c4)CC3)n2)c1
InChIInChI=1S/C23H24F2N6O2/c1-26-21(32)16-3-2-4-17(12-16)29-22-27-14-28-23(30-22)31-9-7-18(8-10-31)33-13-15-5-6-19(24)20(25)11-15/h2-6,11-12,14,18H,7-10,13H2,1H3,(H,26,32)(H,27,28,29,30)
InChIKeyVQVUFKXGMQSLJI-UHFFFAOYSA-N
XLogP3.44
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312604) is 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCC(OCc4ccc(F)c(F)c4)CC3)n2)c1.
What is the InChIKey of 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is VQVUFKXGMQSLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N6O2/c1-26-21(32)16-3-2-4-17(12-16)29-22-27-14-28-23(30-22)31-9-7-18(8-10-31)33-13-15-5-6-19(24)20(25)11-15/h2-6,11-12,14,18H,7-10,13H2,1H3,(H,26,32)(H,27,28,29,30).
What are the key properties of 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 454.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(3,4-difluorophenyl)methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).