2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide

C29H32F2N6O3 — CID 134278868

About 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide

2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide (PubChem CID 134278868) has the molecular formula C29H32F2N6O3 and a molecular weight of 550.61 g/mol. Its IUPAC name is 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
• PubChem CID: 134278868
• Molecular Formula: C29H32F2N6O3
• Molecular Weight: 550.61 g/mol
• Exact Mass: 550.25
• IUPAC Name: 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide
• SMILES: COc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4cc(C)nn4CC(F)F)[C@@H](c4ccccc4)C3)cc2n1C
• InChI: InChI=1S/C29H32F2N6O3/c1-17-12-20(14-23-26(17)33-29(40-4)35(23)3)28(39)36-11-10-22(21(15-36)19-8-6-5-7-9-19)32-27(38)24-13-18(2)34-37(24)16-25(30)31/h5-9,12-14,21-22,25H,10-11,15-16H2,1-4H3,(H,32,38)/t21-,22-/m1/s1
• InChIKey: PMELPMAGTMCENN-FGZHOGPDSA-N
• XLogP: 4.09
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.61
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?

The IUPAC name of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide (CID 134278868) is 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide.

What is the SMILES notation for 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?

The canonical SMILES for 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide is COc1nc2c(C)cc(C(=O)N3CC[C@@H](NC(=O)c4cc(C)nn4CC(F)F)[C@@H](c4ccccc4)C3)cc2n1C.

What is the InChIKey of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?

The InChIKey is PMELPMAGTMCENN-FGZHOGPDSA-N. The full InChI is InChI=1S/C29H32F2N6O3/c1-17-12-20(14-23-26(17)33-29(40-4)35(23)3)28(39)36-11-10-22(21(15-36)19-8-6-5-7-9-19)32-27(38)24-13-18(2)34-37(24)16-25(30)31/h5-9,12-14,21-22,25H,10-11,15-16H2,1-4H3,(H,32,38)/t21-,22-/m1/s1.

What are the key properties of 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide?

2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide has a molecular weight of 550.61 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-difluoroethyl)-N-[(3S,4R)-1-(2-methoxy-3,7-dimethylbenzimidazole-5-carbonyl)-3-phenylpiperidin-4-yl]-5-methylpyrazole-3-carboxamide is sourced from PubChem (CID 134278868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).