methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate

C34H31F3N4O6 — CID 11585470

IUPACmethyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccc(C)nc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cn1
InChIInChI=1S/C34H31F3N4O6/c1-20-8-15-25(30(39-20)22-10-12-23(13-11-22)34(35,36)37)31(43)40-27-16-9-21(18-26(27)32(44)41(2)3)6-5-7-29(42)47-24-14-17-28(38-19-24)33(45)46-4/h8-19H,5-7H2,1-4H3,(H,40,43)
InChIKeyXGVOMUJFILMDLU-UHFFFAOYSA-N
MW648.64 g/mol
LogP6.14
Rot. Bonds10

About methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate

methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate (PubChem CID 11585470) has the molecular formula C34H31F3N4O6 and a molecular weight of 648.64 g/mol. Its IUPAC name is methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate
PubChem CID11585470
Molecular FormulaC34H31F3N4O6
Molecular Weight648.64 g/mol
Exact Mass648.22
IUPAC Namemethyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccc(C)nc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cn1
InChIInChI=1S/C34H31F3N4O6/c1-20-8-15-25(30(39-20)22-10-12-23(13-11-22)34(35,36)37)31(43)40-27-16-9-21(18-26(27)32(44)41(2)3)6-5-7-29(42)47-24-14-17-28(38-19-24)33(45)46-4/h8-19H,5-7H2,1-4H3,(H,40,43)
InChIKeyXGVOMUJFILMDLU-UHFFFAOYSA-N
XLogP6.14
TPSA127.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate (CID 11585470) is methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate is COC(=O)c1ccc(OC(=O)CCCc2ccc(NC(=O)c3ccc(C)nc3-c3ccc(C(F)(F)F)cc3)c(C(=O)N(C)C)c2)cn1.
What is the InChIKey of methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate?
The InChIKey is XGVOMUJFILMDLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N4O6/c1-20-8-15-25(30(39-20)22-10-12-23(13-11-22)34(35,36)37)31(43)40-27-16-9-21(18-26(27)32(44)41(2)3)6-5-7-29(42)47-24-14-17-28(38-19-24)33(45)46-4/h8-19H,5-7H2,1-4H3,(H,40,43).
What are the key properties of methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate?
methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate has a molecular weight of 648.64 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-[3-(dimethylcarbamoyl)-4-[[6-methyl-2-[4-(trifluoromethyl)phenyl]pyridine-3-carbonyl]amino]phenyl]butanoyloxy]pyridine-2-carboxylate is sourced from PubChem (CID 11585470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).