[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone

C27H28Cl2FN3O2 — CID 142938101

About [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone (PubChem CID 142938101) has the molecular formula C27H28Cl2FN3O2 and a molecular weight of 516.44 g/mol. Its IUPAC name is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

• Compound Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone
• PubChem CID: 142938101
• Molecular Formula: C27H28Cl2FN3O2
• Molecular Weight: 516.44 g/mol
• Exact Mass: 515.15
• IUPAC Name: [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone
• SMILES: CC1CCCN(C(=O)c2ccc(-c3cnc(N)c(COC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C1
• InChI: InChI=1S/C27H28Cl2FN3O2/c1-16-4-3-11-33(14-16)27(34)19-7-5-18(6-8-19)20-12-21(26(31)32-13-20)15-35-17(2)24-22(28)9-10-23(30)25(24)29/h5-10,12-13,16-17H,3-4,11,14-15H2,1-2H3,(H2,31,32)
• InChIKey: PINWSLFMBPVBMA-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 68.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.44
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone?

The IUPAC name of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone (CID 142938101) is [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone.

What is the SMILES notation for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone?

The canonical SMILES for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2ccc(-c3cnc(N)c(COC(C)c4c(Cl)ccc(F)c4Cl)c3)cc2)C1.

What is the InChIKey of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone?

The InChIKey is PINWSLFMBPVBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2FN3O2/c1-16-4-3-11-33(14-16)27(34)19-7-5-18(6-8-19)20-12-21(26(31)32-13-20)15-35-17(2)24-22(28)9-10-23(30)25(24)29/h5-10,12-13,16-17H,3-4,11,14-15H2,1-2H3,(H2,31,32).

What are the key properties of [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone?

[4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone has a molecular weight of 516.44 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[6-amino-5-[1-(2,6-dichloro-3-fluorophenyl)ethoxymethyl]-3-pyridinyl]phenyl]-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 142938101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).