2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide

C28H35ClF3N3O3 — CID 153291091

About 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide

2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide (PubChem CID 153291091) has the molecular formula C28H35ClF3N3O3 and a molecular weight of 554.05 g/mol. Its IUPAC name is 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide
• PubChem CID: 153291091
• Molecular Formula: C28H35ClF3N3O3
• Molecular Weight: 554.05 g/mol
• Exact Mass: 553.23
• IUPAC Name: 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide
• SMILES: CCc1cccc([C@](O)(C(=O)N2CCC(CCCCNc3ccc(C(=O)NC)c(Cl)c3)CC2)C(F)(F)F)c1
• InChI: InChI=1S/C28H35ClF3N3O3/c1-3-19-8-6-9-21(17-19)27(38,28(30,31)32)26(37)35-15-12-20(13-16-35)7-4-5-14-34-22-10-11-23(24(29)18-22)25(36)33-2/h6,8-11,17-18,20,34,38H,3-5,7,12-16H2,1-2H3,(H,33,36)/t27-/m0/s1
• InChIKey: AUEIYWXVKVSVIC-MHZLTWQESA-N
• XLogP: 5.53
• TPSA: 81.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.05
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide?

The IUPAC name of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide (CID 153291091) is 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide.

What is the SMILES notation for 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide?

The canonical SMILES for 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide is CCc1cccc([C@](O)(C(=O)N2CCC(CCCCNc3ccc(C(=O)NC)c(Cl)c3)CC2)C(F)(F)F)c1.

What is the InChIKey of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide?

The InChIKey is AUEIYWXVKVSVIC-MHZLTWQESA-N. The full InChI is InChI=1S/C28H35ClF3N3O3/c1-3-19-8-6-9-21(17-19)27(38,28(30,31)32)26(37)35-15-12-20(13-16-35)7-4-5-14-34-22-10-11-23(24(29)18-22)25(36)33-2/h6,8-11,17-18,20,34,38H,3-5,7,12-16H2,1-2H3,(H,33,36)/t27-/m0/s1.

What are the key properties of 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide?

2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide has a molecular weight of 554.05 g/mol, XLogP of 5.53, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[4-[1-[(2S)-2-(3-ethylphenyl)-3,3,3-trifluoro-2-hydroxypropanoyl]piperidin-4-yl]butylamino]-N-methylbenzamide is sourced from PubChem (CID 153291091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).