1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate

C37H50FN7O3 — CID 91421616

About 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate

1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate (PubChem CID 91421616) has the molecular formula C37H50FN7O3 and a molecular weight of 659.85 g/mol. Its IUPAC name is 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate.

Molecular Properties

• Compound Name: 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate
• PubChem CID: 91421616
• Molecular Formula: C37H50FN7O3
• Molecular Weight: 659.85 g/mol
• Exact Mass: 659.40
• IUPAC Name: 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate
• SMILES: CCC(C)CN(C(=O)OC(C)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O)C(C)(C)CC
• InChI: InChI=1S/C37H50FN7O3/c1-8-26(3)24-44(37(5,6)9-2)36(47)48-27(4)45-33(46)18-21-39-34(45)41(7)30-19-22-42(23-20-30)35-40-31-12-10-11-13-32(31)43(35)25-28-14-16-29(38)17-15-28/h10-18,21,26-27,30H,8-9,19-20,22-25H2,1-7H3
• InChIKey: DOEQMPBNDNLNPI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 88.73 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.85
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate?

The IUPAC name of 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate (CID 91421616) is 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate.

What is the SMILES notation for 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate?

The canonical SMILES for 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate is CCC(C)CN(C(=O)OC(C)n1c(N(C)C2CCN(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)nccc1=O)C(C)(C)CC.

What is the InChIKey of 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate?

The InChIKey is DOEQMPBNDNLNPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50FN7O3/c1-8-26(3)24-44(37(5,6)9-2)36(47)48-27(4)45-33(46)18-21-39-34(45)41(7)30-19-22-42(23-20-30)35-40-31-12-10-11-13-32(31)43(35)25-28-14-16-29(38)17-15-28/h10-18,21,26-27,30H,8-9,19-20,22-25H2,1-7H3.

What are the key properties of 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate?

1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate has a molecular weight of 659.85 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[1-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]-methylamino]-6-oxopyrimidin-1-yl]ethyl N-(2-methylbutan-2-yl)-N-(2-methylbutyl)carbamate is sourced from PubChem (CID 91421616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).