N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide

C27H24Cl2F6N2O — CID 24737934

About N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide

N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 24737934) has the molecular formula C27H24Cl2F6N2O and a molecular weight of 577.40 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
• PubChem CID: 24737934
• Molecular Formula: C27H24Cl2F6N2O
• Molecular Weight: 577.40 g/mol
• Exact Mass: 576.12
• IUPAC Name: N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
• SMILES: CC(C)(C)c1ccc(CN(CCc2cc(Cl)cc(C(F)(F)F)c2)C(=O)c2cc(Cl)nc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H24Cl2F6N2O/c1-25(2,3)19-6-4-16(5-7-19)15-37(9-8-17-10-20(26(30,31)32)14-21(28)11-17)24(38)18-12-22(27(33,34)35)36-23(29)13-18/h4-7,10-14H,8-9,15H2,1-3H3
• InChIKey: SVXGBDKEDRGMJN-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 33.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.40
LogP ≤ 5	8.61
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]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide (CID 24737934) is N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide is CC(C)(C)c1ccc(CN(CCc2cc(Cl)cc(C(F)(F)F)c2)C(=O)c2cc(Cl)nc(C(F)(F)F)c2)cc1.

What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is SVXGBDKEDRGMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24Cl2F6N2O/c1-25(2,3)19-6-4-16(5-7-19)15-37(9-8-17-10-20(26(30,31)32)14-21(28)11-17)24(38)18-12-22(27(33,34)35)36-23(29)13-18/h4-7,10-14H,8-9,15H2,1-3H3.

What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide?

N-[(4-tert-butylphenyl)methyl]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 577.40 g/mol, XLogP of 8.61, 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]-2-chloro-N-[2-[3-chloro-5-(trifluoromethyl)phenyl]ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 24737934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).