3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C23H22F4N6O3 — CID 121312613

IUPAC3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(OC(F)(F)F)c(F)c4)CC3)n2)c1
InChIInChI=1S/C23H22F4N6O3/c1-28-20(34)14-3-2-4-15(11-14)31-21-29-13-30-22(32-21)33-9-7-16(8-10-33)35-17-5-6-19(18(24)12-17)36-23(25,26)27/h2-6,11-13,16H,7-10H2,1H3,(H,28,34)(H,29,30,31,32)
InChIKeyZVDUSPNNFNIAKT-UHFFFAOYSA-N
MW506.46 g/mol
LogP4.06
Rot. Bonds7

About 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312613) has the molecular formula C23H22F4N6O3 and a molecular weight of 506.46 g/mol. Its IUPAC name is 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312613
Molecular FormulaC23H22F4N6O3
Molecular Weight506.46 g/mol
Exact Mass506.17
IUPAC Name3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(OC(F)(F)F)c(F)c4)CC3)n2)c1
InChIInChI=1S/C23H22F4N6O3/c1-28-20(34)14-3-2-4-15(11-14)31-21-29-13-30-22(32-21)33-9-7-16(8-10-33)35-17-5-6-19(18(24)12-17)36-23(25,26)27/h2-6,11-13,16H,7-10H2,1H3,(H,28,34)(H,29,30,31,32)
InChIKeyZVDUSPNNFNIAKT-UHFFFAOYSA-N
XLogP4.06
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312613) is 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CCC(Oc4ccc(OC(F)(F)F)c(F)c4)CC3)n2)c1.
What is the InChIKey of 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is ZVDUSPNNFNIAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O3/c1-28-20(34)14-3-2-4-15(11-14)31-21-29-13-30-22(32-21)33-9-7-16(8-10-33)35-17-5-6-19(18(24)12-17)36-23(25,26)27/h2-6,11-13,16H,7-10H2,1H3,(H,28,34)(H,29,30,31,32).
What are the key properties of 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 506.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[3-fluoro-4-(trifluoromethoxy)phenoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).