3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid

C27H27F3N2O4 — CID 24765339

IUPAC3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(COc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H27F3N2O4/c1-2-3-21(18-4-6-20(7-5-18)26(35)31-15-14-25(33)34)17-36-23-12-13-24(32-16-23)19-8-10-22(11-9-19)27(28,29)30/h4-13,16,21H,2-3,14-15,17H2,1H3,(H,31,35)(H,33,34)
InChIKeyKIPJEPQZWWEWIC-UHFFFAOYSA-N
MW500.52 g/mol
LogP5.93
Rot. Bonds11

About 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid

3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid (PubChem CID 24765339) has the molecular formula C27H27F3N2O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid
PubChem CID24765339
Molecular FormulaC27H27F3N2O4
Molecular Weight500.52 g/mol
Exact Mass500.19
IUPAC Name3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid
SMILESCCCC(COc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C27H27F3N2O4/c1-2-3-21(18-4-6-20(7-5-18)26(35)31-15-14-25(33)34)17-36-23-12-13-24(32-16-23)19-8-10-22(11-9-19)27(28,29)30/h4-13,16,21H,2-3,14-15,17H2,1H3,(H,31,35)(H,33,34)
InChIKeyKIPJEPQZWWEWIC-UHFFFAOYSA-N
XLogP5.93
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid (CID 24765339) is 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid is CCCC(COc1ccc(-c2ccc(C(F)(F)F)cc2)nc1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid?
The InChIKey is KIPJEPQZWWEWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O4/c1-2-3-21(18-4-6-20(7-5-18)26(35)31-15-14-25(33)34)17-36-23-12-13-24(32-16-23)19-8-10-22(11-9-19)27(28,29)30/h4-13,16,21H,2-3,14-15,17H2,1H3,(H,31,35)(H,33,34).
What are the key properties of 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid?
3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid has a molecular weight of 500.52 g/mol, XLogP of 5.93, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[[6-[4-(trifluoromethyl)phenyl]-3-pyridinyl]oxy]pentan-2-yl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24765339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).