N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

C47H44F5N13O3 — CID 91340338

About N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide

N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (PubChem CID 91340338) has the molecular formula C47H44F5N13O3 and a molecular weight of 933.95 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
• PubChem CID: 91340338
• Molecular Formula: C47H44F5N13O3
• Molecular Weight: 933.95 g/mol
• Exact Mass: 933.36
• IUPAC Name: N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide
• SMILES: Cc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCC(c5cc(F)c(C#N)c(F)c5)CC4)n3)c2C)cccc1Nc1ncnc(N2CCC(Oc3cc(F)c(F)cc3F)CC2)n1
• InChI: InChI=1S/C47H44F5N13O3/c1-26-37(5-3-7-39(26)60-44-54-24-56-46(62-44)64-15-11-28(12-16-64)29-19-32(48)31(23-53)33(49)20-29)58-42(66)9-10-43(67)59-38-6-4-8-40(27(38)2)61-45-55-25-57-47(63-45)65-17-13-30(14-18-65)68-41-22-35(51)34(50)21-36(41)52/h3-8,19-22,24-25,28,30H,9-18H2,1-2H3,(H,58,66)(H,59,67)(H,54,56,60,62)(H,55,57,61,63)
• InChIKey: SQQVDGBMPXIXLQ-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 199.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.95
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

The IUPAC name of N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide (CID 91340338) is N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide.

What is the SMILES notation for N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

The canonical SMILES for N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is Cc1c(NC(=O)CCC(=O)Nc2cccc(Nc3ncnc(N4CCC(c5cc(F)c(C#N)c(F)c5)CC4)n3)c2C)cccc1Nc1ncnc(N2CCC(Oc3cc(F)c(F)cc3F)CC2)n1.

What is the InChIKey of N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

The InChIKey is SQQVDGBMPXIXLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44F5N13O3/c1-26-37(5-3-7-39(26)60-44-54-24-56-46(62-44)64-15-11-28(12-16-64)29-19-32(48)31(23-53)33(49)20-29)58-42(66)9-10-43(67)59-38-6-4-8-40(27(38)2)61-45-55-25-57-47(63-45)65-17-13-30(14-18-65)68-41-22-35(51)34(50)21-36(41)52/h3-8,19-22,24-25,28,30H,9-18H2,1-2H3,(H,58,66)(H,59,67)(H,54,56,60,62)(H,55,57,61,63).

What are the key properties of N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide?

N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide has a molecular weight of 933.95 g/mol, XLogP of 8.52, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-(4-cyano-3,5-difluorophenyl)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-methylphenyl]-N'-[2-methyl-3-[[4-[4-(2,4,5-trifluorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]butanediamide is sourced from PubChem (CID 91340338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).