2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

C30H32BrClF3N3O4S — CID 133173377

About 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide

2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (PubChem CID 133173377) has the molecular formula C30H32BrClF3N3O4S and a molecular weight of 703.02 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• PubChem CID: 133173377
• Molecular Formula: C30H32BrClF3N3O4S
• Molecular Weight: 703.02 g/mol
• Exact Mass: 701.09
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
• SMILES: CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O
• InChI: InChI=1S/C30H32BrClF3N3O4S/c1-20(2)17-36-29(40)27(15-21-7-5-4-6-8-21)37(18-22-9-12-24(31)13-10-22)28(39)19-38(43(3,41)42)26-16-23(30(33,34)35)11-14-25(26)32/h4-14,16,20,27H,15,17-19H2,1-3H3,(H,36,40)
• InChIKey: CMGGUFKDYVLHHW-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.02
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide (CID 133173377) is 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is CC(C)CNC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cc(C(F)(F)F)ccc1Cl)S(C)(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

The InChIKey is CMGGUFKDYVLHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BrClF3N3O4S/c1-20(2)17-36-29(40)27(15-21-7-5-4-6-8-21)37(18-22-9-12-24(31)13-10-22)28(39)19-38(43(3,41)42)26-16-23(30(33,34)35)11-14-25(26)32/h4-14,16,20,27H,15,17-19H2,1-3H3,(H,36,40).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide?

2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide has a molecular weight of 703.02 g/mol, XLogP of 6.30, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl-[2-[2-chloro-N-methylsulfonyl-5-(trifluoromethyl)anilino]acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide is sourced from PubChem (CID 133173377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).