1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone

C23H23ClF3N5O3 — CID 130292580

About 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone

1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone (PubChem CID 130292580) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone
• PubChem CID: 130292580
• Molecular Formula: C23H23ClF3N5O3
• Molecular Weight: 509.92 g/mol
• Exact Mass: 509.14
• IUPAC Name: 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone
• SMILES: O=C(Cn1cnnc1)N1CCCC[C@@H]1CONc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C23H23ClF3N5O3/c24-20-11-16(8-9-18(20)19-6-1-2-7-21(19)35-23(25,26)27)30-34-13-17-5-3-4-10-32(17)22(33)12-31-14-28-29-15-31/h1-2,6-9,11,14-15,17,30H,3-5,10,12-13H2/t17-/m1/s1
• InChIKey: GCEQUVRFAXXWNM-QGZVFWFLSA-N
• XLogP: 4.92
• TPSA: 81.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.92
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone?

The IUPAC name of 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone (CID 130292580) is 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone.

What is the SMILES notation for 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone?

The canonical SMILES for 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone is O=C(Cn1cnnc1)N1CCCC[C@@H]1CONc1ccc(-c2ccccc2OC(F)(F)F)c(Cl)c1.

What is the InChIKey of 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone?

The InChIKey is GCEQUVRFAXXWNM-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3/c24-20-11-16(8-9-18(20)19-6-1-2-7-21(19)35-23(25,26)27)30-34-13-17-5-3-4-10-32(17)22(33)12-31-14-28-29-15-31/h1-2,6-9,11,14-15,17,30H,3-5,10,12-13H2/t17-/m1/s1.

What are the key properties of 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone?

1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone has a molecular weight of 509.92 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-2-[[3-chloro-4-[2-(trifluoromethoxy)phenyl]anilino]oxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-4-yl)ethanone is sourced from PubChem (CID 130292580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).