N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide

C18H16ClF3N4O — CID 89152181

About N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide

N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide (PubChem CID 89152181) has the molecular formula C18H16ClF3N4O and a molecular weight of 396.80 g/mol. Its IUPAC name is N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide
• PubChem CID: 89152181
• Molecular Formula: C18H16ClF3N4O
• Molecular Weight: 396.80 g/mol
• Exact Mass: 396.10
• IUPAC Name: N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide
• SMILES: Nc1ccccc1CNC(=O)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl
• InChI: InChI=1S/C18H16ClF3N4O/c19-13-8-12(18(20,21)22)10-24-16(13)26-7-3-6-15(26)17(27)25-9-11-4-1-2-5-14(11)23/h1-5,7-8,10,15H,6,9,23H2,(H,25,27)
• InChIKey: CHSJVASPYIJDBQ-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.80
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?

The IUPAC name of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide (CID 89152181) is N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide.

What is the SMILES notation for N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?

The canonical SMILES for N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide is Nc1ccccc1CNC(=O)C1CC=CN1c1ncc(C(F)(F)F)cc1Cl.

What is the InChIKey of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?

The InChIKey is CHSJVASPYIJDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF3N4O/c19-13-8-12(18(20,21)22)10-24-16(13)26-7-3-6-15(26)17(27)25-9-11-4-1-2-5-14(11)23/h1-5,7-8,10,15H,6,9,23H2,(H,25,27).

What are the key properties of N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide?

N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide has a molecular weight of 396.80 g/mol, XLogP of 3.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2-aminophenyl)methyl]-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 89152181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).