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

C22H22ClFN6O2 — CID 121312759

IUPAC3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)c(F)c4)CC3)n2)c1
InChIInChI=1S/C22H22ClFN6O2/c1-25-20(31)14-3-2-4-15(11-14)28-21-26-13-27-22(29-21)30-9-7-16(8-10-30)32-17-5-6-18(23)19(24)12-17/h2-6,11-13,16H,7-10H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyQXZYRGXKZSOEMJ-UHFFFAOYSA-N
MW456.91 g/mol
LogP3.82
Rot. Bonds6

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

3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312759) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312759
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC Name3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)c(F)c4)CC3)n2)c1
InChIInChI=1S/C22H22ClFN6O2/c1-25-20(31)14-3-2-4-15(11-14)28-21-26-13-27-22(29-21)30-9-7-16(8-10-30)32-17-5-6-18(23)19(24)12-17/h2-6,11-13,16H,7-10H2,1H3,(H,25,31)(H,26,27,28,29)
InChIKeyQXZYRGXKZSOEMJ-UHFFFAOYSA-N
XLogP3.82
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.91
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312759) is 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(Cl)c(F)c4)CC3)n2)c1.
What is the InChIKey of 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is QXZYRGXKZSOEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-25-20(31)14-3-2-4-15(11-14)28-21-26-13-27-22(29-21)30-9-7-16(8-10-30)32-17-5-6-18(23)19(24)12-17/h2-6,11-13,16H,7-10H2,1H3,(H,25,31)(H,26,27,28,29).
What are the key properties of 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 456.91 g/mol, XLogP of 3.82, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-chloro-3-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).