butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C30H38ClFN4O6 — CID 66651763

About butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 66651763) has the molecular formula C30H38ClFN4O6 and a molecular weight of 605.11 g/mol. Its IUPAC name is butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 66651763
• Molecular Formula: C30H38ClFN4O6
• Molecular Weight: 605.11 g/mol
• Exact Mass: 604.25
• IUPAC Name: butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H38ClFN4O6/c1-5-6-18-41-29(40)36-16-14-35(15-17-36)28(39)22(12-13-24(37)42-30(2,3)4)34-27(38)23-19-21(31)25(32)26(33-23)20-10-8-7-9-11-20/h7-11,19,22H,5-6,12-18H2,1-4H3,(H,34,38)
• InChIKey: BBHSIQIPHSSBGI-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 118.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.11
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 66651763) is butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCCCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(Cl)c(F)c(-c3ccccc3)n2)CC1.

What is the InChIKey of butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is BBHSIQIPHSSBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClFN4O6/c1-5-6-18-41-29(40)36-16-14-35(15-17-36)28(39)22(12-13-24(37)42-30(2,3)4)34-27(38)23-19-21(31)25(32)26(33-23)20-10-8-7-9-11-20/h7-11,19,22H,5-6,12-18H2,1-4H3,(H,34,38).

What are the key properties of butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 605.11 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[2-[(4-chloro-5-fluoro-6-phenylpyridine-2-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 66651763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).