[4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone

C42H36F4N10O2 — CID 123381278

About [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone

[4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone (PubChem CID 123381278) has the molecular formula C42H36F4N10O2 and a molecular weight of 788.81 g/mol. Its IUPAC name is [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone.

Molecular Properties

• Compound Name: [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
• PubChem CID: 123381278
• Molecular Formula: C42H36F4N10O2
• Molecular Weight: 788.81 g/mol
• Exact Mass: 788.30
• IUPAC Name: [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
• SMILES: CC1CCN(C(=O)c2ccc(F)c(CC3CCN(C(=O)c4ccc(F)cc4F)CC3c3ncc4cnc5[nH]ccc5n34)c2F)CC1c1ncc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C42H36F4N10O2/c1-22-8-12-53(20-30(22)39-51-18-25-16-49-37-34(55(25)39)6-10-47-37)42(58)28-4-5-32(44)29(36(28)46)14-23-9-13-54(41(57)27-3-2-24(43)15-33(27)45)21-31(23)40-52-19-26-17-50-38-35(56(26)40)7-11-48-38/h2-7,10-11,15-19,22-23,30-31,47-48H,8-9,12-14,20-21H2,1H3
• InChIKey: RQRYKVKEKDYPAQ-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 132.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.81
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone?

The IUPAC name of [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone (CID 123381278) is [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone.

What is the SMILES notation for [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone?

The canonical SMILES for [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone is CC1CCN(C(=O)c2ccc(F)c(CC3CCN(C(=O)c4ccc(F)cc4F)CC3c3ncc4cnc5[nH]ccc5n34)c2F)CC1c1ncc2cnc3[nH]ccc3n12.

What is the InChIKey of [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone?

The InChIKey is RQRYKVKEKDYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36F4N10O2/c1-22-8-12-53(20-30(22)39-51-18-25-16-49-37-34(55(25)39)6-10-47-37)42(58)28-4-5-32(44)29(36(28)46)14-23-9-13-54(41(57)27-3-2-24(43)15-33(27)45)21-31(23)40-52-19-26-17-50-38-35(56(26)40)7-11-48-38/h2-7,10-11,15-19,22-23,30-31,47-48H,8-9,12-14,20-21H2,1H3.

What are the key properties of [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone?

[4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone has a molecular weight of 788.81 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2,6-difluoro-3-[4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]phenyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-(2,4-difluorophenyl)methanone is sourced from PubChem (CID 123381278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).