2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C30H33BrF3N3O4S — CID 133192889

About 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide

2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 133192889) has the molecular formula C30H33BrF3N3O4S and a molecular weight of 668.58 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• PubChem CID: 133192889
• Molecular Formula: C30H33BrF3N3O4S
• Molecular Weight: 668.58 g/mol
• Exact Mass: 667.13
• IUPAC Name: 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide
• SMILES: CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C30H33BrF3N3O4S/c1-29(2,3)35-28(39)26(17-21-10-6-5-7-11-21)36(19-22-12-8-14-24(31)16-22)27(38)20-37(42(4,40)41)25-15-9-13-23(18-25)30(32,33)34/h5-16,18,26H,17,19-20H2,1-4H3,(H,35,39)
• InChIKey: FFDXOFPJKIQXRQ-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.58
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The IUPAC name of 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 133192889) is 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

What is the SMILES notation for 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The canonical SMILES for 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide is CC(C)(C)NC(=O)C(Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

The InChIKey is FFDXOFPJKIQXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrF3N3O4S/c1-29(2,3)35-28(39)26(17-21-10-6-5-7-11-21)36(19-22-12-8-14-24(31)16-22)27(38)20-37(42(4,40)41)25-15-9-13-23(18-25)30(32,33)34/h5-16,18,26H,17,19-20H2,1-4H3,(H,35,39).

What are the key properties of 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide?

2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 668.58 g/mol, XLogP of 5.79, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 133192889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).