2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C29H31BrF3N3O4S — CID 133257737

About 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide

2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 133257737) has the molecular formula C29H31BrF3N3O4S and a molecular weight of 654.55 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• PubChem CID: 133257737
• Molecular Formula: C29H31BrF3N3O4S
• Molecular Weight: 654.55 g/mol
• Exact Mass: 653.12
• IUPAC Name: 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
• SMILES: CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O
• InChI: InChI=1S/C29H31BrF3N3O4S/c1-20(2)34-28(38)26(16-21-8-5-4-6-9-21)35(18-22-12-14-24(30)15-13-22)27(37)19-36(41(3,39)40)25-11-7-10-23(17-25)29(31,32)33/h4-15,17,20,26H,16,18-19H2,1-3H3,(H,34,38)
• InChIKey: POYIRMVLKNMWNI-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The IUPAC name of 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 133257737) is 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The canonical SMILES for 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)C(Cc1ccccc1)N(Cc1ccc(Br)cc1)C(=O)CN(c1cccc(C(F)(F)F)c1)S(C)(=O)=O.

What is the InChIKey of 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

The InChIKey is POYIRMVLKNMWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrF3N3O4S/c1-20(2)34-28(38)26(16-21-8-5-4-6-9-21)35(18-22-12-14-24(30)15-13-22)27(37)19-36(41(3,39)40)25-11-7-10-23(17-25)29(31,32)33/h4-15,17,20,26H,16,18-19H2,1-3H3,(H,34,38).

What are the key properties of 2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?

2-[(4-bromophenyl)methyl-[2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 654.55 g/mol, XLogP of 5.40, 11 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-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 133257737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).