N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen

C30H37F3N2O3 — CID 176582396

About N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen (PubChem CID 176582396) has the molecular formula C30H37F3N2O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen.

Molecular Properties

• Compound Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen
• PubChem CID: 176582396
• Molecular Formula: C30H37F3N2O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen
• SMILES: CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)c3ccc(F)cc3F)C2)c1F)C1CCCCC1.[H][H]
• InChI: InChI=1S/C30H35F3N2O3.H2/c1-18(2)28(36)27(19-8-4-3-5-9-19)34-29(37)24-12-6-11-22(26(24)33)20-10-7-15-35(17-20)30(38)23-14-13-21(31)16-25(23)32;/h6,11-14,16,18-20,27H,3-5,7-10,15,17H2,1-2H3,(H,34,37);1H/t20?,27-;/m1./s1
• InChIKey: KPLDUIGWFFAOQV-PECUQCEBSA-N
• XLogP: 6.27
• TPSA: 66.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen?

The IUPAC name of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen (CID 176582396) is N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen.

What is the SMILES notation for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen?

The canonical SMILES for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen is CC(C)C(=O)[C@H](NC(=O)c1cccc(C2CCCN(C(=O)c3ccc(F)cc3F)C2)c1F)C1CCCCC1.[H][H].

What is the InChIKey of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen?

The InChIKey is KPLDUIGWFFAOQV-PECUQCEBSA-N. The full InChI is InChI=1S/C30H35F3N2O3.H2/c1-18(2)28(36)27(19-8-4-3-5-9-19)34-29(37)24-12-6-11-22(26(24)33)20-10-7-15-35(17-20)30(38)23-14-13-21(31)16-25(23)32;/h6,11-14,16,18-20,27H,3-5,7-10,15,17H2,1-2H3,(H,34,37);1H/t20?,27-;/m1./s1.

What are the key properties of N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen?

N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen has a molecular weight of 530.63 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-cyclohexyl-3-methyl-2-oxobutyl]-3-[1-(2,4-difluorobenzoyl)piperidin-3-yl]-2-fluorobenzamide;molecular hydrogen is sourced from PubChem (CID 176582396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).