3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid

C30H33F3N2O4 — CID 11548398

IUPAC3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H33F3N2O4/c1-19-17-24(18-35-27(19)21-9-11-23(12-10-21)30(31,32)33)39-25(13-15-29(2,3)4)20-5-7-22(8-6-20)28(38)34-16-14-26(36)37/h5-12,17-18,25H,13-16H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyDTNAOCHURKKWHO-UHFFFAOYSA-N
MW542.60 g/mol
LogP7.23
Rot. Bonds10

About 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid

3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid (PubChem CID 11548398) has the molecular formula C30H33F3N2O4 and a molecular weight of 542.60 g/mol. Its IUPAC name is 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
PubChem CID11548398
Molecular FormulaC30H33F3N2O4
Molecular Weight542.60 g/mol
Exact Mass542.24
IUPAC Name3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H33F3N2O4/c1-19-17-24(18-35-27(19)21-9-11-23(12-10-21)30(31,32)33)39-25(13-15-29(2,3)4)20-5-7-22(8-6-20)28(38)34-16-14-26(36)37/h5-12,17-18,25H,13-16H2,1-4H3,(H,34,38)(H,36,37)
InChIKeyDTNAOCHURKKWHO-UHFFFAOYSA-N
XLogP7.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid (CID 11548398) is 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid is Cc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)NCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
The InChIKey is DTNAOCHURKKWHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4/c1-19-17-24(18-35-27(19)21-9-11-23(12-10-21)30(31,32)33)39-25(13-15-29(2,3)4)20-5-7-22(8-6-20)28(38)34-16-14-26(36)37/h5-12,17-18,25H,13-16H2,1-4H3,(H,34,38)(H,36,37).
What are the key properties of 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid?
3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid has a molecular weight of 542.60 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 11548398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).