2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide

C28H25Cl2FN4O4 — CID 171683190

About 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide

2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide (PubChem CID 171683190) has the molecular formula C28H25Cl2FN4O4 and a molecular weight of 571.44 g/mol. Its IUPAC name is 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide.

Molecular Properties

• Compound Name: 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide
• PubChem CID: 171683190
• Molecular Formula: C28H25Cl2FN4O4
• Molecular Weight: 571.44 g/mol
• Exact Mass: 570.12
• IUPAC Name: 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide
• SMILES: COc1ccc(Cl)c(CC(=O)Nc2cnn(C3CCN(C(=O)c4ccc(-c5ccc(Cl)cc5)o4)CC3)c2)c1F
• InChI: InChI=1S/C28H25Cl2FN4O4/c1-38-24-7-6-22(30)21(27(24)31)14-26(36)33-19-15-32-35(16-19)20-10-12-34(13-11-20)28(37)25-9-8-23(39-25)17-2-4-18(29)5-3-17/h2-9,15-16,20H,10-14H2,1H3,(H,33,36)
• InChIKey: JNVQSLTZSDDMQW-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 89.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.44
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

The IUPAC name of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide (CID 171683190) is 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide.

What is the SMILES notation for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

The canonical SMILES for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide is COc1ccc(Cl)c(CC(=O)Nc2cnn(C3CCN(C(=O)c4ccc(-c5ccc(Cl)cc5)o4)CC3)c2)c1F.

What is the InChIKey of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

The InChIKey is JNVQSLTZSDDMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25Cl2FN4O4/c1-38-24-7-6-22(30)21(27(24)31)14-26(36)33-19-15-32-35(16-19)20-10-12-34(13-11-20)28(37)25-9-8-23(39-25)17-2-4-18(29)5-3-17/h2-9,15-16,20H,10-14H2,1H3,(H,33,36).

What are the key properties of 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide?

2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide has a molecular weight of 571.44 g/mol, XLogP of 6.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-chloro-2-fluoro-3-methoxyphenyl)-N-[1-[1-[5-(4-chlorophenyl)furan-2-carbonyl]piperidin-4-yl]pyrazol-4-yl]acetamide is sourced from PubChem (CID 171683190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).