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

C22H22ClFN6O2 — CID 45137327

IUPACN-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(F)c(Cl)c4)CC3)n2)c1
InChIInChI=1S/C22H22ClFN6O2/c1-14(31)27-15-3-2-4-16(11-15)28-21-25-13-26-22(29-21)30-9-7-17(8-10-30)32-18-5-6-20(24)19(23)12-18/h2-6,11-13,17H,7-10H2,1H3,(H,27,31)(H,25,26,28,29)
InChIKeyDHIUCPGXHJGMLD-UHFFFAOYSA-N
MW456.91 g/mol
LogP4.41
Rot. Bonds6

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

N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (PubChem CID 45137327) has the molecular formula C22H22ClFN6O2 and a molecular weight of 456.91 g/mol. Its IUPAC name is N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
PubChem CID45137327
Molecular FormulaC22H22ClFN6O2
Molecular Weight456.91 g/mol
Exact Mass456.15
IUPAC NameN-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(F)c(Cl)c4)CC3)n2)c1
InChIInChI=1S/C22H22ClFN6O2/c1-14(31)27-15-3-2-4-16(11-15)28-21-25-13-26-22(29-21)30-9-7-17(8-10-30)32-18-5-6-20(24)19(23)12-18/h2-6,11-13,17H,7-10H2,1H3,(H,27,31)(H,25,26,28,29)
InChIKeyDHIUCPGXHJGMLD-UHFFFAOYSA-N
XLogP4.41
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 ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The IUPAC name of N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide (CID 45137327) is N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is CC(=O)Nc1cccc(Nc2ncnc(N3CCC(Oc4ccc(F)c(Cl)c4)CC3)n2)c1.
What is the InChIKey of N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
The InChIKey is DHIUCPGXHJGMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2/c1-14(31)27-15-3-2-4-16(11-15)28-21-25-13-26-22(29-21)30-9-7-17(8-10-30)32-18-5-6-20(24)19(23)12-18/h2-6,11-13,17H,7-10H2,1H3,(H,27,31)(H,25,26,28,29).
What are the key properties of N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide?
N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide has a molecular weight of 456.91 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[4-(3-chloro-4-fluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 45137327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).