3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

C20H25ClFN5O — CID 165119500

About 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (PubChem CID 165119500) has the molecular formula C20H25ClFN5O and a molecular weight of 405.91 g/mol. Its IUPAC name is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

Molecular Properties

• Compound Name: 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
• PubChem CID: 165119500
• Molecular Formula: C20H25ClFN5O
• Molecular Weight: 405.91 g/mol
• Exact Mass: 405.17
• IUPAC Name: 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea
• SMILES: CCN(C(=O)NCc1cc(C)c(Cl)cc1F)[C@@H]1CCCN(c2cccnn2)C1
• InChI: InChI=1S/C20H25ClFN5O/c1-3-27(16-6-5-9-26(13-16)19-7-4-8-24-25-19)20(28)23-12-15-10-14(2)17(21)11-18(15)22/h4,7-8,10-11,16H,3,5-6,9,12-13H2,1-2H3,(H,23,28)/t16-/m1/s1
• InChIKey: ZZGKTJYUTSIXGO-MRXNPFEDSA-N
• XLogP: 3.78
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.91
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The IUPAC name of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea (CID 165119500) is 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea.

What is the SMILES notation for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The canonical SMILES for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is CCN(C(=O)NCc1cc(C)c(Cl)cc1F)[C@@H]1CCCN(c2cccnn2)C1.

What is the InChIKey of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

The InChIKey is ZZGKTJYUTSIXGO-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H25ClFN5O/c1-3-27(16-6-5-9-26(13-16)19-7-4-8-24-25-19)20(28)23-12-15-10-14(2)17(21)11-18(15)22/h4,7-8,10-11,16H,3,5-6,9,12-13H2,1-2H3,(H,23,28)/t16-/m1/s1.

What are the key properties of 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea?

3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea has a molecular weight of 405.91 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4-chloro-2-fluoro-5-methylphenyl)methyl]-1-ethyl-1-[(3R)-1-pyridazin-3-ylpiperidin-3-yl]urea is sourced from PubChem (CID 165119500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).