3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid

C29H21F4N5O4 — CID 58032281

IUPAC3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccn(-c5ccc(C(F)(F)F)cc5)n4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C29H21F4N5O4/c1-16-2-5-18(6-3-16)27-35-25(37-42-27)21-11-4-17(14-22(21)30)15-24(28(40)41)34-26(39)23-12-13-38(36-23)20-9-7-19(8-10-20)29(31,32)33/h2-14,24H,15H2,1H3,(H,34,39)(H,40,41)
InChIKeyJWLNNHMFYBWZCW-UHFFFAOYSA-N
MW579.51 g/mol
LogP5.48
Rot. Bonds8

About 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid

3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid (PubChem CID 58032281) has the molecular formula C29H21F4N5O4 and a molecular weight of 579.51 g/mol. Its IUPAC name is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid
PubChem CID58032281
Molecular FormulaC29H21F4N5O4
Molecular Weight579.51 g/mol
Exact Mass579.15
IUPAC Name3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccn(-c5ccc(C(F)(F)F)cc5)n4)C(=O)O)cc3F)no2)cc1
InChIInChI=1S/C29H21F4N5O4/c1-16-2-5-18(6-3-16)27-35-25(37-42-27)21-11-4-17(14-22(21)30)15-24(28(40)41)34-26(39)23-12-13-38(36-23)20-9-7-19(8-10-20)29(31,32)33/h2-14,24H,15H2,1H3,(H,34,39)(H,40,41)
InChIKeyJWLNNHMFYBWZCW-UHFFFAOYSA-N
XLogP5.48
TPSA123.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.51
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid (CID 58032281) is 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid is Cc1ccc(-c2nc(-c3ccc(CC(NC(=O)c4ccn(-c5ccc(C(F)(F)F)cc5)n4)C(=O)O)cc3F)no2)cc1.
What is the InChIKey of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid?
The InChIKey is JWLNNHMFYBWZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F4N5O4/c1-16-2-5-18(6-3-16)27-35-25(37-42-27)21-11-4-17(14-22(21)30)15-24(28(40)41)34-26(39)23-12-13-38(36-23)20-9-7-19(8-10-20)29(31,32)33/h2-14,24H,15H2,1H3,(H,34,39)(H,40,41).
What are the key properties of 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid?
3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid has a molecular weight of 579.51 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 58032281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).