N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide

C50H50F8N12O4 — CID 91497641

About N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide

N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide (PubChem CID 91497641) has the molecular formula C50H50F8N12O4 and a molecular weight of 1035.01 g/mol. Its IUPAC name is N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide.

Molecular Properties

• Compound Name: N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
• PubChem CID: 91497641
• Molecular Formula: C50H50F8N12O4
• Molecular Weight: 1035.01 g/mol
• Exact Mass: 1034.40
• IUPAC Name: N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide
• SMILES: Cc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCC(OCc5cccc(C(F)(F)F)c5F)CC4)n3)c2C)cccc1Nc1ncnc(N2CCC(OCc3ccc(C(F)(F)F)c(F)c3)CC2)n1
• InChI: InChI=1S/C50H50F8N12O4/c1-29-38(8-4-10-40(29)65-45-59-27-61-47(67-45)69-20-16-33(17-21-69)73-25-31-12-13-35(37(51)24-31)49(53,54)55)63-42(71)14-15-43(72)64-39-9-5-11-41(30(39)2)66-46-60-28-62-48(68-46)70-22-18-34(19-23-70)74-26-32-6-3-7-36(44(32)52)50(56,57)58/h3-13,24,27-28,33-34H,14-23,25-26H2,1-2H3,(H,63,71)(H,64,72)(H,59,61,65,67)(H,60,62,66,68)
• InChIKey: NWLSSKRRBDMMEV-UHFFFAOYSA-N
• XLogP: 10.21
• TPSA: 184.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.01
LogP ≤ 5	10.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?

The IUPAC name of N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide (CID 91497641) is N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide.

What is the SMILES notation for N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?

The canonical SMILES for N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide is Cc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCC(OCc5cccc(C(F)(F)F)c5F)CC4)n3)c2C)cccc1Nc1ncnc(N2CCC(OCc3ccc(C(F)(F)F)c(F)c3)CC2)n1.

What is the InChIKey of N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?

The InChIKey is NWLSSKRRBDMMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H50F8N12O4/c1-29-38(8-4-10-40(29)65-45-59-27-61-47(67-45)69-20-16-33(17-21-69)73-25-31-12-13-35(37(51)24-31)49(53,54)55)63-42(71)14-15-43(72)64-39-9-5-11-41(30(39)2)66-46-60-28-62-48(68-46)70-22-18-34(19-23-70)74-26-32-6-3-7-36(44(32)52)50(56,57)58/h3-13,24,27-28,33-34H,14-23,25-26H2,1-2H3,(H,63,71)(H,64,72)(H,59,61,65,67)(H,60,62,66,68).

What are the key properties of N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide?

N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide has a molecular weight of 1035.01 g/mol, XLogP of 10.21, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[3-[[4-[4-[[2-fluoro-3-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N-[3-[[4-[4-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]butanediamide is sourced from PubChem (CID 91497641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).