N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

C40H45F5N8O4 — CID 162546740

About N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 162546740) has the molecular formula C40H45F5N8O4 and a molecular weight of 796.84 g/mol. Its IUPAC name is N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
• PubChem CID: 162546740
• Molecular Formula: C40H45F5N8O4
• Molecular Weight: 796.84 g/mol
• Exact Mass: 796.35
• IUPAC Name: N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
• SMILES: COC1C(=O)C(NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(C)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)=C1NCC1=CCC(C)(F)C=C1F
• InChI: InChI=1S/C40H45F5N8O4/c1-23-6-10-26(11-7-23)39(16-17-39)53-35-50-34(51-36(52-35)57-22-40(43,44)45)49-27-12-8-24(9-13-27)33(55)48-21-37(2,3)20-47-29-30(32(56-5)31(29)54)46-19-25-14-15-38(4,42)18-28(25)41/h6-14,18,32,46-47H,15-17,19-22H2,1-5H3,(H,48,55)(H2,49,50,51,52,53)
• InChIKey: CMHCUNFQWHPUPN-UHFFFAOYSA-N
• XLogP: 6.62
• TPSA: 151.42 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.84
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?

The IUPAC name of N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (CID 162546740) is N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.

What is the SMILES notation for N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?

The canonical SMILES for N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is COC1C(=O)C(NCC(C)(C)CNC(=O)c2ccc(Nc3nc(NC4(c5ccc(C)cc5)CC4)nc(OCC(F)(F)F)n3)cc2)=C1NCC1=CCC(C)(F)C=C1F.

What is the InChIKey of N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?

The InChIKey is CMHCUNFQWHPUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45F5N8O4/c1-23-6-10-26(11-7-23)39(16-17-39)53-35-50-34(51-36(52-35)57-22-40(43,44)45)49-27-12-8-24(9-13-27)33(55)48-21-37(2,3)20-47-29-30(32(56-5)31(29)54)46-19-25-14-15-38(4,42)18-28(25)41/h6-14,18,32,46-47H,15-17,19-22H2,1-5H3,(H,48,55)(H2,49,50,51,52,53).

What are the key properties of N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?

N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 796.84 g/mol, XLogP of 6.62, 17 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(4,6-difluoro-4-methylcyclohexa-1,5-dien-1-yl)methylamino]-3-methoxy-4-oxocyclobuten-1-yl]amino]-2,2-dimethylpropyl]-4-[[4-[[1-(4-methylphenyl)cyclopropyl]amino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 162546740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).