N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

C20H27F3N6O3 — CID 167522856

About N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide

N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (PubChem CID 167522856) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

Molecular Properties

• Compound Name: N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• PubChem CID: 167522856
• Molecular Formula: C20H27F3N6O3
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.21
• IUPAC Name: N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide
• SMILES: Cc1[nH]cnc1C(C#N)NC(=O)C(CC1CC1)NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C20H27F3N6O3/c1-10-14(26-9-25-10)13(8-24)28-16(30)12(7-11-5-6-11)27-17(31)15(19(2,3)4)29-18(32)20(21,22)23/h9,11-13,15H,5-7H2,1-4H3,(H,25,26)(H,27,31)(H,28,30)(H,29,32)
• InChIKey: RKIUBHXWEXUMND-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 139.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The IUPAC name of N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide (CID 167522856) is N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide.

What is the SMILES notation for N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The canonical SMILES for N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is Cc1[nH]cnc1C(C#N)NC(=O)C(CC1CC1)NC(=O)C(NC(=O)C(F)(F)F)C(C)(C)C.

What is the InChIKey of N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

The InChIKey is RKIUBHXWEXUMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N6O3/c1-10-14(26-9-25-10)13(8-24)28-16(30)12(7-11-5-6-11)27-17(31)15(19(2,3)4)29-18(32)20(21,22)23/h9,11-13,15H,5-7H2,1-4H3,(H,25,26)(H,27,31)(H,28,30)(H,29,32).

What are the key properties of N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide?

N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide has a molecular weight of 456.47 g/mol, XLogP of 1.78, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[cyano-(5-methyl-1H-imidazol-4-yl)methyl]amino]-3-cyclopropyl-1-oxopropan-2-yl]-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanamide is sourced from PubChem (CID 167522856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).