N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide

C53H52F6N6O6S2 — CID 143542743

About N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide

N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide (PubChem CID 143542743) has the molecular formula C53H52F6N6O6S2 and a molecular weight of 1047.16 g/mol. Its IUPAC name is N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide.

Molecular Properties

• Compound Name: N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide
• PubChem CID: 143542743
• Molecular Formula: C53H52F6N6O6S2
• Molecular Weight: 1047.16 g/mol
• Exact Mass: 1046.33
• IUPAC Name: N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide
• SMILES: CSc1ccc(CNC(=O)c2cc(NC(=O)CCCCCCCC(=O)Nc3cc(C(=O)NCc4ccc(SC)cc4)c(=O)n(-c4cccc(C(F)(F)F)c4)c3C)c(C)n(-c3cccc(C(F)(F)F)c3)c2=O)cc1
• InChI: InChI=1S/C53H52F6N6O6S2/c1-32-44(28-42(48(68)60-30-34-18-22-40(72-3)23-19-34)50(70)64(32)38-14-10-12-36(26-38)52(54,55)56)62-46(66)16-8-6-5-7-9-17-47(67)63-45-29-43(49(69)61-31-35-20-24-41(73-4)25-21-35)51(71)65(33(45)2)39-15-11-13-37(27-39)53(57,58)59/h10-15,18-29H,5-9,16-17,30-31H2,1-4H3,(H,60,68)(H,61,69)(H,62,66)(H,63,67)
• InChIKey: IKQOBPIZLZLASH-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 160.40 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1047.16
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide?

The IUPAC name of N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide (CID 143542743) is N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide.

What is the SMILES notation for N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide?

The canonical SMILES for N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide is CSc1ccc(CNC(=O)c2cc(NC(=O)CCCCCCCC(=O)Nc3cc(C(=O)NCc4ccc(SC)cc4)c(=O)n(-c4cccc(C(F)(F)F)c4)c3C)c(C)n(-c3cccc(C(F)(F)F)c3)c2=O)cc1.

What is the InChIKey of N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide?

The InChIKey is IKQOBPIZLZLASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H52F6N6O6S2/c1-32-44(28-42(48(68)60-30-34-18-22-40(72-3)23-19-34)50(70)64(32)38-14-10-12-36(26-38)52(54,55)56)62-46(66)16-8-6-5-7-9-17-47(67)63-45-29-43(49(69)61-31-35-20-24-41(73-4)25-21-35)51(71)65(33(45)2)39-15-11-13-37(27-39)53(57,58)59/h10-15,18-29H,5-9,16-17,30-31H2,1-4H3,(H,60,68)(H,61,69)(H,62,66)(H,63,67).

What are the key properties of N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide?

N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide has a molecular weight of 1047.16 g/mol, XLogP of 11.25, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N,N'-bis[2-methyl-5-[(4-methylsulfanylphenyl)methylcarbamoyl]-6-oxo-1-[3-(trifluoromethyl)phenyl]-3-pyridinyl]nonanediamide is sourced from PubChem (CID 143542743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).