methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate

C29H32F3N3O4 — CID 139579751

IUPACmethyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C(CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C29H32F3N3O4/c1-17(2)11-24(35-10-9-22(13-25(35)36)29(30,31)32)28(38)34-23(14-26(37)39-5)20-12-21(16-33-15-20)27-18(3)7-6-8-19(27)4/h6-10,12-13,15-17,23-24H,11,14H2,1-5H3,(H,34,38)
InChIKeyFOLZMMLISPYRHP-UHFFFAOYSA-N
MW543.59 g/mol
LogP5.55
Rot. Bonds9

About methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate

methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (PubChem CID 139579751) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
PubChem CID139579751
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Namemethyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C(CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1
InChIInChI=1S/C29H32F3N3O4/c1-17(2)11-24(35-10-9-22(13-25(35)36)29(30,31)32)28(38)34-23(14-26(37)39-5)20-12-21(16-33-15-20)27-18(3)7-6-8-19(27)4/h6-10,12-13,15-17,23-24H,11,14H2,1-5H3,(H,34,38)
InChIKeyFOLZMMLISPYRHP-UHFFFAOYSA-N
XLogP5.55
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
The IUPAC name of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate (CID 139579751) is methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate.
What is the SMILES notation for methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
The canonical SMILES for methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is COC(=O)CC(NC(=O)C(CC(C)C)n1ccc(C(F)(F)F)cc1=O)c1cncc(-c2c(C)cccc2C)c1.
What is the InChIKey of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
The InChIKey is FOLZMMLISPYRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4/c1-17(2)11-24(35-10-9-22(13-25(35)36)29(30,31)32)28(38)34-23(14-26(37)39-5)20-12-21(16-33-15-20)27-18(3)7-6-8-19(27)4/h6-10,12-13,15-17,23-24H,11,14H2,1-5H3,(H,34,38).
What are the key properties of methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate?
methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate has a molecular weight of 543.59 g/mol, XLogP of 5.55, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-(2,6-dimethylphenyl)-3-pyridinyl]-3-[[4-methyl-2-[2-oxo-4-(trifluoromethyl)-1-pyridinyl]pentanoyl]amino]propanoate is sourced from PubChem (CID 139579751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).