(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide

C29H30Cl2F3N3O4S — CID 100511666

About (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide (PubChem CID 100511666) has the molecular formula C29H30Cl2F3N3O4S and a molecular weight of 644.54 g/mol. Its IUPAC name is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide.

Molecular Properties

• Compound Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
• PubChem CID: 100511666
• Molecular Formula: C29H30Cl2F3N3O4S
• Molecular Weight: 644.54 g/mol
• Exact Mass: 643.13
• IUPAC Name: (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide
• SMILES: CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C29H30Cl2F3N3O4S/c1-4-15-35-28(39)20(3)36(17-24-25(30)9-6-10-26(24)31)27(38)18-37(22-8-5-7-21(16-22)29(32,33)34)42(40,41)23-13-11-19(2)12-14-23/h5-14,16,20H,4,15,17-18H2,1-3H3,(H,35,39)/t20-/m1/s1
• InChIKey: LXOVRDRYSMHVFS-HXUWFJFHSA-N
• XLogP: 6.46
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.54
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?

The IUPAC name of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide (CID 100511666) is (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide.

What is the SMILES notation for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?

The canonical SMILES for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(Cc1c(Cl)cccc1Cl)C(=O)CN(c1cccc(C(F)(F)F)c1)S(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?

The InChIKey is LXOVRDRYSMHVFS-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O4S/c1-4-15-35-28(39)20(3)36(17-24-25(30)9-6-10-26(24)31)27(38)18-37(22-8-5-7-21(16-22)29(32,33)34)42(40,41)23-13-11-19(2)12-14-23/h5-14,16,20H,4,15,17-18H2,1-3H3,(H,35,39)/t20-/m1/s1.

What are the key properties of (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide?

(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide has a molecular weight of 644.54 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(2,6-dichlorophenyl)methyl-[2-[N-(4-methylphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100511666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).