4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid

C28H26F3N3O4 — CID 59846837

IUPAC4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H26F3N3O4/c1-17(34-26(37)27(2,3)38-24-12-11-22(16-33-24)28(29,30)31)23(21-6-4-5-19(13-21)15-32)14-18-7-9-20(10-8-18)25(35)36/h4-13,16-17,23H,14H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyDXVAEYNTOGEFTF-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.36
Rot. Bonds9

About 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid

4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid (PubChem CID 59846837) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid
PubChem CID59846837
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid
SMILESCC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1
InChIInChI=1S/C28H26F3N3O4/c1-17(34-26(37)27(2,3)38-24-12-11-22(16-33-24)28(29,30)31)23(21-6-4-5-19(13-21)15-32)14-18-7-9-20(10-8-18)25(35)36/h4-13,16-17,23H,14H2,1-3H3,(H,34,37)(H,35,36)
InChIKeyDXVAEYNTOGEFTF-UHFFFAOYSA-N
XLogP5.36
TPSA112.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid?
The IUPAC name of 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid (CID 59846837) is 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid.
What is the SMILES notation for 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid?
The canonical SMILES for 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid is CC(NC(=O)C(C)(C)Oc1ccc(C(F)(F)F)cn1)C(Cc1ccc(C(=O)O)cc1)c1cccc(C#N)c1.
What is the InChIKey of 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid?
The InChIKey is DXVAEYNTOGEFTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-17(34-26(37)27(2,3)38-24-12-11-22(16-33-24)28(29,30)31)23(21-6-4-5-19(13-21)15-32)14-18-7-9-20(10-8-18)25(35)36/h4-13,16-17,23H,14H2,1-3H3,(H,34,37)(H,35,36).
What are the key properties of 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid?
4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid has a molecular weight of 525.53 g/mol, XLogP of 5.36, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyanophenyl)-3-[[2-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propanoyl]amino]butyl]benzoic acid is sourced from PubChem (CID 59846837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).