N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide

C26H24Cl2F4N2O — CID 24737788

About N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide

N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 24737788) has the molecular formula C26H24Cl2F4N2O and a molecular weight of 527.39 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 24737788
• Molecular Formula: C26H24Cl2F4N2O
• Molecular Weight: 527.39 g/mol
• Exact Mass: 526.12
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)c1ccc(CN(CCc2ccnc(Cl)c2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1
• InChI: InChI=1S/C26H24Cl2F4N2O/c1-25(2,3)18-6-4-17(5-7-18)15-34(11-9-16-8-10-33-22(28)12-16)24(35)20-13-19(26(30,31)32)14-21(27)23(20)29/h4-8,10,12-14H,9,11,15H2,1-3H3
• InChIKey: GNVXBPLYXIQIBV-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide (CID 24737788) is N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide is CC(C)(C)c1ccc(CN(CCc2ccnc(Cl)c2)C(=O)c2cc(C(F)(F)F)cc(Cl)c2F)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is GNVXBPLYXIQIBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2F4N2O/c1-25(2,3)18-6-4-17(5-7-18)15-34(11-9-16-8-10-33-22(28)12-16)24(35)20-13-19(26(30,31)32)14-21(27)23(20)29/h4-8,10,12-14H,9,11,15H2,1-3H3.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide?

N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 527.39 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-(2-chloro-4-pyridinyl)ethyl]-2-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 24737788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).