3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid

C23H23F3N4O4 — CID 57391685

IUPAC3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1cnn(-c2ccc(C(F)(F)F)nc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C23H23F3N4O4/c1-2-3-19(15-4-6-16(7-5-15)22(33)27-11-10-21(31)32)34-18-13-29-30(14-18)17-8-9-20(28-12-17)23(24,25)26/h4-9,12-14,19H,2-3,10-11H2,1H3,(H,27,33)(H,31,32)
InChIKeyJCKZQMUBMGDNEU-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.41
Rot. Bonds10

About 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid

3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid (PubChem CID 57391685) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
PubChem CID57391685
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC Name3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid
SMILESCCCC(Oc1cnn(-c2ccc(C(F)(F)F)nc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1
InChIInChI=1S/C23H23F3N4O4/c1-2-3-19(15-4-6-16(7-5-15)22(33)27-11-10-21(31)32)34-18-13-29-30(14-18)17-8-9-20(28-12-17)23(24,25)26/h4-9,12-14,19H,2-3,10-11H2,1H3,(H,27,33)(H,31,32)
InChIKeyJCKZQMUBMGDNEU-UHFFFAOYSA-N
XLogP4.41
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid (CID 57391685) is 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid is CCCC(Oc1cnn(-c2ccc(C(F)(F)F)nc2)c1)c1ccc(C(=O)NCCC(=O)O)cc1.
What is the InChIKey of 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
The InChIKey is JCKZQMUBMGDNEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-2-3-19(15-4-6-16(7-5-15)22(33)27-11-10-21(31)32)34-18-13-29-30(14-18)17-8-9-20(28-12-17)23(24,25)26/h4-9,12-14,19H,2-3,10-11H2,1H3,(H,27,33)(H,31,32).
What are the key properties of 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid?
3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid has a molecular weight of 476.46 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]oxybutyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 57391685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).