3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

C73H70F11N11O7S — CID 158455562

About 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide

3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (PubChem CID 158455562) has the molecular formula C73H70F11N11O7S and a molecular weight of 1454.48 g/mol. Its IUPAC name is 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

Molecular Properties

• Compound Name: 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
• PubChem CID: 158455562
• Molecular Formula: C73H70F11N11O7S
• Molecular Weight: 1454.48 g/mol
• Exact Mass: 1453.50
• IUPAC Name: 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide
• SMILES: CC(=O)NC1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2N)CC1(C)C.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCn4c(cnc4C)C3)c2)ccc1F.Cc1nc2c(s1)C1CCC(C2)N1C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F
• InChI: InChI=1S/C25H21F4N3O2S.C25H29F3N4O3.C23H20F4N4O2/c1-12-9-15(4-7-18(12)26)31-23(33)14-3-6-19(27)17(10-14)25(28,29)24(34)32-16-5-8-21(32)22-20(11-16)30-13(2)35-22;1-14-11-17(6-7-19(14)26)31-22(34)16-5-8-20(29)18(12-16)25(27,28)23(35)32-10-9-21(30-15(2)33)24(3,4)13-32;1-13-9-16(4-6-19(13)24)29-21(32)15-3-5-20(25)18(10-15)23(26,27)22(33)30-7-8-31-14(2)28-11-17(31)12-30/h3-4,6-7,9-10,16,21H,5,8,11H2,1-2H3,(H,31,33);5-8,11-12,21H,9-10,13,29H2,1-4H3,(H,30,33)(H,31,34);3-6,9-11H,7-8,12H2,1-2H3,(H,29,32)
• InChIKey: HENHWFPAJWBTJE-UHFFFAOYSA-N
• XLogP: 13.66
• TPSA: 234.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1454.48
LogP ≤ 5	13.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The IUPAC name of 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide (CID 158455562) is 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide.

What is the SMILES notation for 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The canonical SMILES for 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is CC(=O)NC1CCN(C(=O)C(F)(F)c2cc(C(=O)Nc3ccc(F)c(C)c3)ccc2N)CC1(C)C.Cc1cc(NC(=O)c2ccc(F)c(C(F)(F)C(=O)N3CCn4c(cnc4C)C3)c2)ccc1F.Cc1nc2c(s1)C1CCC(C2)N1C(=O)C(F)(F)c1cc(C(=O)Nc2ccc(F)c(C)c2)ccc1F.

What is the InChIKey of 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

The InChIKey is HENHWFPAJWBTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2S.C25H29F3N4O3.C23H20F4N4O2/c1-12-9-15(4-7-18(12)26)31-23(33)14-3-6-19(27)17(10-14)25(28,29)24(34)32-16-5-8-21(32)22-20(11-16)30-13(2)35-22;1-14-11-17(6-7-19(14)26)31-22(34)16-5-8-20(29)18(12-16)25(27,28)23(35)32-10-9-21(30-15(2)33)24(3,4)13-32;1-13-9-16(4-6-19(13)24)29-21(32)15-3-5-20(25)18(10-15)23(26,27)22(33)30-7-8-31-14(2)28-11-17(31)12-30/h3-4,6-7,9-10,16,21H,5,8,11H2,1-2H3,(H,31,33);5-8,11-12,21H,9-10,13,29H2,1-4H3,(H,30,33)(H,31,34);3-6,9-11H,7-8,12H2,1-2H3,(H,29,32).

What are the key properties of 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide?

3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide has a molecular weight of 1454.48 g/mol, XLogP of 13.66, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(4-acetamido-3,3-dimethylpiperidin-1-yl)-1,1-difluoro-2-oxoethyl]-4-amino-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(3-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide;3-[1,1-difluoro-2-(4-methyl-3-thia-5,11-diazatricyclo[6.2.1.02,6]undeca-2(6),4-dien-11-yl)-2-oxoethyl]-4-fluoro-N-(4-fluoro-3-methylphenyl)benzamide is sourced from PubChem (CID 158455562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).