N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide

C25H30ClF3N2O2 — CID 76641043

About N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide (PubChem CID 76641043) has the molecular formula C25H30ClF3N2O2 and a molecular weight of 482.97 g/mol. Its IUPAC name is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

• Compound Name: N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide
• PubChem CID: 76641043
• Molecular Formula: C25H30ClF3N2O2
• Molecular Weight: 482.97 g/mol
• Exact Mass: 482.19
• IUPAC Name: N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide
• SMILES: CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)C(F)(F)F)C2CCCNC2)c1
• InChI: InChI=1S/C25H30ClF3N2O2/c1-2-17-7-3-8-18(15-17)22-20(10-4-11-21(22)26)24(33,19-9-5-13-30-16-19)12-6-14-31-23(32)25(27,28)29/h3-4,7-8,10-11,15,19,30,33H,2,5-6,9,12-14,16H2,1H3,(H,31,32)
• InChIKey: YHFZHSSGQLYDOQ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 61.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.97
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide?

The IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide (CID 76641043) is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide.

What is the SMILES notation for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide?

The canonical SMILES for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)C(F)(F)F)C2CCCNC2)c1.

What is the InChIKey of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide?

The InChIKey is YHFZHSSGQLYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClF3N2O2/c1-2-17-7-3-8-18(15-17)22-20(10-4-11-21(22)26)24(33,19-9-5-13-30-16-19)12-6-14-31-23(32)25(27,28)29/h3-4,7-8,10-11,15,19,30,33H,2,5-6,9,12-14,16H2,1H3,(H,31,32).

What are the key properties of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide?

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide has a molecular weight of 482.97 g/mol, XLogP of 5.22, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 76641043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).