N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide

C19H13Cl2F4N3O2 — CID 89218467

About N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide

N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide (PubChem CID 89218467) has the molecular formula C19H13Cl2F4N3O2 and a molecular weight of 462.23 g/mol. Its IUPAC name is N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide
• PubChem CID: 89218467
• Molecular Formula: C19H13Cl2F4N3O2
• Molecular Weight: 462.23 g/mol
• Exact Mass: 461.03
• IUPAC Name: N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide
• SMILES: Nc1cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]ccc3Cl)c2F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C19H13Cl2F4N3O2/c20-13-3-4-27-16(13)18(29)28-8-9-1-2-14(21)17(15(9)22)30-12-6-10(19(23,24)25)5-11(26)7-12/h1-7,27H,8,26H2,(H,28,29)
• InChIKey: KFPJMJRAYKYJMU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 80.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.23
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide?

The IUPAC name of N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide (CID 89218467) is N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide.

What is the SMILES notation for N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide?

The canonical SMILES for N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide is Nc1cc(Oc2c(Cl)ccc(CNC(=O)c3[nH]ccc3Cl)c2F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide?

The InChIKey is KFPJMJRAYKYJMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2F4N3O2/c20-13-3-4-27-16(13)18(29)28-8-9-1-2-14(21)17(15(9)22)30-12-6-10(19(23,24)25)5-11(26)7-12/h1-7,27H,8,26H2,(H,28,29).

What are the key properties of N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide?

N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide has a molecular weight of 462.23 g/mol, XLogP of 5.78, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[3-amino-5-(trifluoromethyl)phenoxy]-4-chloro-2-fluorophenyl]methyl]-3-chloro-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 89218467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).