4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide

C34H35Cl2FN4O3 — CID 152747207

About 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide

4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide (PubChem CID 152747207) has the molecular formula C34H35Cl2FN4O3 and a molecular weight of 637.58 g/mol. Its IUPAC name is 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide.

Molecular Properties

• Compound Name: 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide
• PubChem CID: 152747207
• Molecular Formula: C34H35Cl2FN4O3
• Molecular Weight: 637.58 g/mol
• Exact Mass: 636.21
• IUPAC Name: 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide
• SMILES: Cn1c(C(=O)N2CCC(CNc3cccc(F)c3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCC(N)=O)cc1
• InChI: InChI=1S/C34H35Cl2FN4O3/c1-40-31(34(43)41-15-13-22(14-16-41)21-39-26-5-2-4-25(37)19-26)20-29(28-12-9-24(35)18-30(28)36)33(40)23-7-10-27(11-8-23)44-17-3-6-32(38)42/h2,4-5,7-12,18-20,22,39H,3,6,13-17,21H2,1H3,(H2,38,42)
• InChIKey: UNQSVNMMKHMFGV-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 89.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.58
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide?

The IUPAC name of 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide (CID 152747207) is 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide.

What is the SMILES notation for 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide?

The canonical SMILES for 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide is Cn1c(C(=O)N2CCC(CNc3cccc(F)c3)CC2)cc(-c2ccc(Cl)cc2Cl)c1-c1ccc(OCCCC(N)=O)cc1.

What is the InChIKey of 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide?

The InChIKey is UNQSVNMMKHMFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2FN4O3/c1-40-31(34(43)41-15-13-22(14-16-41)21-39-26-5-2-4-25(37)19-26)20-29(28-12-9-24(35)18-30(28)36)33(40)23-7-10-27(11-8-23)44-17-3-6-32(38)42/h2,4-5,7-12,18-20,22,39H,3,6,13-17,21H2,1H3,(H2,38,42).

What are the key properties of 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide?

4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide has a molecular weight of 637.58 g/mol, XLogP of 7.41, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(2,4-dichlorophenyl)-5-[4-[(3-fluoroanilino)methyl]piperidine-1-carbonyl]-1-methylpyrrol-2-yl]phenoxy]butanamide is sourced from PubChem (CID 152747207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).