N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide

C33H38F2N6O3 — CID 134457379

About N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide

N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide (PubChem CID 134457379) has the molecular formula C33H38F2N6O3 and a molecular weight of 604.70 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide
• PubChem CID: 134457379
• Molecular Formula: C33H38F2N6O3
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.30
• IUPAC Name: N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC(CC(=O)NCCN)CC1
• InChI: InChI=1S/C33H38F2N6O3/c1-19-32(20(2)44-39-19)22-8-13-28-27(17-22)38-33(41(28)23-9-6-21(7-10-23)16-30(42)37-15-14-36)29-4-3-5-31(43)40(29)24-11-12-25(34)26(35)18-24/h8,11-13,17-18,21,23,29H,3-7,9-10,14-16,36H2,1-2H3,(H,37,42)/t21?,23?,29-/m0/s1
• InChIKey: NTZNUDVMMIIUHW-BJFQTCHOSA-N
• XLogP: 6.04
• TPSA: 119.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide?

The IUPAC name of N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide (CID 134457379) is N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide?

The canonical SMILES for N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCC(CC(=O)NCCN)CC1.

What is the InChIKey of N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide?

The InChIKey is NTZNUDVMMIIUHW-BJFQTCHOSA-N. The full InChI is InChI=1S/C33H38F2N6O3/c1-19-32(20(2)44-39-19)22-8-13-28-27(17-22)38-33(41(28)23-9-6-21(7-10-23)16-30(42)37-15-14-36)29-4-3-5-31(43)40(29)24-11-12-25(34)26(35)18-24/h8,11-13,17-18,21,23,29H,3-7,9-10,14-16,36H2,1-2H3,(H,37,42)/t21?,23?,29-/m0/s1.

What are the key properties of N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide?

N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide has a molecular weight of 604.70 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]cyclohexyl]acetamide is sourced from PubChem (CID 134457379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).