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

C31H34F3NO4 — CID 58279712

IUPAC5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO4/c1-20-18-25(19-35-29(20)23-12-14-24(15-13-23)31(32,33)34)39-27(16-17-30(2,3)4)22-10-8-21(9-11-22)26(36)6-5-7-28(37)38/h8-15,18-19,27H,5-7,16-17H2,1-4H3,(H,37,38)
InChIKeyLJJLPOLSQZENBG-UHFFFAOYSA-N
MW541.61 g/mol
LogP8.46
Rot. Bonds11

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

5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid (PubChem CID 58279712) has the molecular formula C31H34F3NO4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
PubChem CID58279712
Molecular FormulaC31H34F3NO4
Molecular Weight541.61 g/mol
Exact Mass541.24
IUPAC Name5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid
SMILESCc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C31H34F3NO4/c1-20-18-25(19-35-29(20)23-12-14-24(15-13-23)31(32,33)34)39-27(16-17-30(2,3)4)22-10-8-21(9-11-22)26(36)6-5-7-28(37)38/h8-15,18-19,27H,5-7,16-17H2,1-4H3,(H,37,38)
InChIKeyLJJLPOLSQZENBG-UHFFFAOYSA-N
XLogP8.46
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 58.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid with MolForge

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Related Compounds

3-[[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 11548398
3-[[4-[3,3-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 59518152
5-oxo-5-[4-[1-[4-[4-(trifluoromethyl)phenyl]phenoxy]heptyl]phenyl]pentanoic acid
CID 58279747
4-[4,4-dimethyl-1-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzamide
CID 141128357
5-[4-[1-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenoxy]-3,3-dimethylbutyl]phenyl]-5-oxopentanoic acid
CID 58279726
3-[[4-[4,4-dimethyl-1-[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]pentoxy]benzoyl]amino]butanoic acid
CID 59729406
N-(2,5-dihydro-1H-tetrazol-5-yl)-4-[1-[3,5-dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]-4,4-dimethylpentyl]benzamide
CID 25015572
3-[[4-[(1S)-1-[4-(4-tert-butylphenyl)-3,5-dimethylphenoxy]-4,4,4-trifluorobutyl]benzoyl]amino]propanoic acid
CID 91933867
3-[[4-[3-methyl-4-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]butyl]benzoyl]amino]propanoic acid
CID 67485313
3-[[4-[5,5,5-trifluoro-1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]benzoyl]amino]propanoic acid
CID 59518128
5-[4-[cyclobutyl-[3,5-dimethyl-4-[4-(trifluoromethyl)pyrazol-1-yl]phenoxy]methyl]phenyl]-5-oxopentanoic acid
CID 159577993
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]heptyl]benzoyl]amino]propanoic acid
CID 59518056

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
The IUPAC name of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid (CID 58279712) is 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid.
What is the SMILES notation for 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
The canonical SMILES for 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid is Cc1cc(OC(CCC(C)(C)C)c2ccc(C(=O)CCCC(=O)O)cc2)cnc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
The InChIKey is LJJLPOLSQZENBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F3NO4/c1-20-18-25(19-35-29(20)23-12-14-24(15-13-23)31(32,33)34)39-27(16-17-30(2,3)4)22-10-8-21(9-11-22)26(36)6-5-7-28(37)38/h8-15,18-19,27H,5-7,16-17H2,1-4H3,(H,37,38).
What are the key properties of 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid?
5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid has a molecular weight of 541.61 g/mol, XLogP of 8.46, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4,4-dimethyl-1-[[5-methyl-6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentyl]phenyl]-5-oxopentanoic acid is sourced from PubChem (CID 58279712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).