3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate

C40H40F3N3O8 — CID 58629758

About 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate

3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate (PubChem CID 58629758) has the molecular formula C40H40F3N3O8 and a molecular weight of 747.77 g/mol. Its IUPAC name is 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate
• PubChem CID: 58629758
• Molecular Formula: C40H40F3N3O8
• Molecular Weight: 747.77 g/mol
• Exact Mass: 747.28
• IUPAC Name: 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate
• SMILES: COC(=O)c1cc(C(=O)OC(C)C)cc(C)c1OC(=O)CCCc1ccc(NC(=O)c2ccc(C)nc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1
• InChI: InChI=1S/C40H40F3N3O8/c1-22(2)53-38(50)27-19-23(3)35(31(21-27)39(51)52-7)54-33(47)10-8-9-25-12-18-32(30(20-25)37(49)46(5)6)45-36(48)29-17-11-24(4)44-34(29)26-13-15-28(16-14-26)40(41,42)43/h11-22H,8-10H2,1-7H3,(H,45,48)
• InChIKey: PDGMWJZJKWXLMN-UHFFFAOYSA-N
• XLogP: 7.62
• TPSA: 141.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.77
LogP ≤ 5	7.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

The IUPAC name of 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate (CID 58629758) is 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate.

What is the SMILES notation for 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

The canonical SMILES for 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC(C)C)cc(C)c1OC(=O)CCCc1ccc(NC(=O)c2ccc(C)nc2-c2ccc(C(F)(F)F)cc2)c(C(=O)N(C)C)c1.

What is the InChIKey of 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

The InChIKey is PDGMWJZJKWXLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F3N3O8/c1-22(2)53-38(50)27-19-23(3)35(31(21-27)39(51)52-7)54-33(47)10-8-9-25-12-18-32(30(20-25)37(49)46(5)6)45-36(48)29-17-11-24(4)44-34(29)26-13-15-28(16-14-26)40(41,42)43/h11-22H,8-10H2,1-7H3,(H,45,48).

What are the key properties of 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate?

3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate has a molecular weight of 747.77 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 1-O-propan-2-yl 4-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]-5-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 58629758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).