2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide

C24H37F4N5O5 — CID 171091667

About 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide

2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide (PubChem CID 171091667) has the molecular formula C24H37F4N5O5 and a molecular weight of 551.58 g/mol. Its IUPAC name is 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide.

Molecular Properties

• Compound Name: 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide
• PubChem CID: 171091667
• Molecular Formula: C24H37F4N5O5
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.27
• IUPAC Name: 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide
• SMILES: CC(C)C(N)C(=O)O.CNC(=O)N1CCCCC1.O=C(NCc1ccc(OC(F)(F)F)cc1F)NC1CC1
• InChI: InChI=1S/C12H12F4N2O2.C7H14N2O.C5H11NO2/c13-10-5-9(20-12(14,15)16)4-1-7(10)6-17-11(19)18-8-2-3-8;1-8-7(10)9-5-3-2-4-6-9;1-3(2)4(6)5(7)8/h1,4-5,8H,2-3,6H2,(H2,17,18,19);2-6H2,1H3,(H,8,10);3-4H,6H2,1-2H3,(H,7,8)
• InChIKey: QOZRTPXXJZORHV-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 146.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide?

The IUPAC name of 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide (CID 171091667) is 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide.

What is the SMILES notation for 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide?

The canonical SMILES for 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide is CC(C)C(N)C(=O)O.CNC(=O)N1CCCCC1.O=C(NCc1ccc(OC(F)(F)F)cc1F)NC1CC1.

What is the InChIKey of 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide?

The InChIKey is QOZRTPXXJZORHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2.C7H14N2O.C5H11NO2/c13-10-5-9(20-12(14,15)16)4-1-7(10)6-17-11(19)18-8-2-3-8;1-8-7(10)9-5-3-2-4-6-9;1-3(2)4(6)5(7)8/h1,4-5,8H,2-3,6H2,(H2,17,18,19);2-6H2,1H3,(H,8,10);3-4H,6H2,1-2H3,(H,7,8).

What are the key properties of 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide?

2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide has a molecular weight of 551.58 g/mol, XLogP of 3.55, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-methylbutanoic acid;1-cyclopropyl-3-[[2-fluoro-4-(trifluoromethoxy)phenyl]methyl]urea;N-methylpiperidine-1-carboxamide is sourced from PubChem (CID 171091667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).