2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide

C27H33ClF3N3O4 — CID 142321203

About 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide

2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide (PubChem CID 142321203) has the molecular formula C27H33ClF3N3O4 and a molecular weight of 556.03 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide
• PubChem CID: 142321203
• Molecular Formula: C27H33ClF3N3O4
• Molecular Weight: 556.03 g/mol
• Exact Mass: 555.21
• IUPAC Name: 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide
• SMILES: CNC(=O)c1ccc(NCCCCC2CCN(C(=O)[C@](O)(c3cccc(OC)c3)C(F)(F)F)CC2)cc1Cl
• InChI: InChI=1S/C27H33ClF3N3O4/c1-32-24(35)22-10-9-20(17-23(22)28)33-13-4-3-6-18-11-14-34(15-12-18)25(36)26(37,27(29,30)31)19-7-5-8-21(16-19)38-2/h5,7-10,16-18,33,37H,3-4,6,11-15H2,1-2H3,(H,32,35)/t26-/m1/s1
• InChIKey: HAFMFRLQIWJDDV-AREMUKBSSA-N
• XLogP: 4.98
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.03
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
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 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide?

The IUPAC name of 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide (CID 142321203) is 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide.

What is the SMILES notation for 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide?

The canonical SMILES for 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide is CNC(=O)c1ccc(NCCCCC2CCN(C(=O)[C@](O)(c3cccc(OC)c3)C(F)(F)F)CC2)cc1Cl.

What is the InChIKey of 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide?

The InChIKey is HAFMFRLQIWJDDV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H33ClF3N3O4/c1-32-24(35)22-10-9-20(17-23(22)28)33-13-4-3-6-18-11-14-34(15-12-18)25(36)26(37,27(29,30)31)19-7-5-8-21(16-19)38-2/h5,7-10,16-18,33,37H,3-4,6,11-15H2,1-2H3,(H,32,35)/t26-/m1/s1.

What are the key properties of 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide?

2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide has a molecular weight of 556.03 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-methyl-4-[4-[1-[(2R)-3,3,3-trifluoro-2-hydroxy-2-(3-methoxyphenyl)propanoyl]piperidin-4-yl]butylamino]benzamide is sourced from PubChem (CID 142321203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).