4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide

C27H28Cl2FN3O3 — CID 58837240

About 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide (PubChem CID 58837240) has the molecular formula C27H28Cl2FN3O3 and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide.

Molecular Properties

• Compound Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide
• PubChem CID: 58837240
• Molecular Formula: C27H28Cl2FN3O3
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.15
• IUPAC Name: 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide
• SMILES: CC(Oc1cc(-c2ccc(C(=O)NC3CCC(CO)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl
• InChI: InChI=1S/C27H28Cl2FN3O3/c1-15(24-21(28)10-11-22(30)25(24)29)36-23-12-19(13-32-26(23)31)17-4-6-18(7-5-17)27(35)33-20-8-2-16(14-34)3-9-20/h4-7,10-13,15-16,20,34H,2-3,8-9,14H2,1H3,(H2,31,32)(H,33,35)
• InChIKey: KBJUEJDEMPRWAN-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 97.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide?

The IUPAC name of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide (CID 58837240) is 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide.

What is the SMILES notation for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide?

The canonical SMILES for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide is CC(Oc1cc(-c2ccc(C(=O)NC3CCC(CO)CC3)cc2)cnc1N)c1c(Cl)ccc(F)c1Cl.

What is the InChIKey of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide?

The InChIKey is KBJUEJDEMPRWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O3/c1-15(24-21(28)10-11-22(30)25(24)29)36-23-12-19(13-32-26(23)31)17-4-6-18(7-5-17)27(35)33-20-8-2-16(14-34)3-9-20/h4-7,10-13,15-16,20,34H,2-3,8-9,14H2,1H3,(H2,31,32)(H,33,35).

What are the key properties of 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide?

4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide has a molecular weight of 532.44 g/mol, XLogP of 6.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]-3-pyridinyl]-N-[4-(hydroxymethyl)cyclohexyl]benzamide is sourced from PubChem (CID 58837240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).