2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

C27H27BrClF3N2O — CID 68699008

About 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide

2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (PubChem CID 68699008) has the molecular formula C27H27BrClF3N2O and a molecular weight of 567.88 g/mol. Its IUPAC name is 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

Molecular Properties

• Compound Name: 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
• PubChem CID: 68699008
• Molecular Formula: C27H27BrClF3N2O
• Molecular Weight: 567.88 g/mol
• Exact Mass: 566.09
• IUPAC Name: 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide
• SMILES: CC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2cc(Br)cc(Cl)c2N)cc1
• InChI: InChI=1S/C27H27BrClF3N2O/c1-26(2,3)19-9-7-18(8-10-19)16-34(25(35)22-14-21(28)15-23(29)24(22)33)12-11-17-5-4-6-20(13-17)27(30,31)32/h4-10,13-15H,11-12,16,33H2,1-3H3
• InChIKey: CPXVNWAPFWBYCI-UHFFFAOYSA-N
• XLogP: 7.89
• TPSA: 46.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.88
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide (CID 68699008) is 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide.

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

The canonical SMILES for 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is CC(C)(C)c1ccc(CN(CCc2cccc(C(F)(F)F)c2)C(=O)c2cc(Br)cc(Cl)c2N)cc1.

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

The InChIKey is CPXVNWAPFWBYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27BrClF3N2O/c1-26(2,3)19-9-7-18(8-10-19)16-34(25(35)22-14-21(28)15-23(29)24(22)33)12-11-17-5-4-6-20(13-17)27(30,31)32/h4-10,13-15H,11-12,16,33H2,1-3H3.

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

2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide has a molecular weight of 567.88 g/mol, XLogP of 7.89, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-bromo-N-[(4-tert-butylphenyl)methyl]-3-chloro-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzamide is sourced from PubChem (CID 68699008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).