4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C22H18F5N5O5 — CID 58230889

IUPAC4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1)c1nnc(Nc2cc(C(F)(F)F)c(F)cc2F)o1
InChIInChI=1S/C22H18F5N5O5/c23-14-8-15(24)16(7-13(14)22(25,26)27)30-21-32-31-19(37-21)18(33)29-11-3-6-17(28-9-11)36-12-4-1-10(2-5-12)20(34)35/h3,6-10,12H,1-2,4-5H2,(H,29,33)(H,30,32)(H,34,35)
InChIKeyPGLXRYWJRMZRGJ-UHFFFAOYSA-N
MW527.41 g/mol
LogP4.78
Rot. Bonds7

About 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid

4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 58230889) has the molecular formula C22H18F5N5O5 and a molecular weight of 527.41 g/mol. Its IUPAC name is 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
PubChem CID58230889
Molecular FormulaC22H18F5N5O5
Molecular Weight527.41 g/mol
Exact Mass527.12
IUPAC Name4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1)c1nnc(Nc2cc(C(F)(F)F)c(F)cc2F)o1
InChIInChI=1S/C22H18F5N5O5/c23-14-8-15(24)16(7-13(14)22(25,26)27)30-21-32-31-19(37-21)18(33)29-11-3-6-17(28-9-11)36-12-4-1-10(2-5-12)20(34)35/h3,6-10,12H,1-2,4-5H2,(H,29,33)(H,30,32)(H,34,35)
InChIKeyPGLXRYWJRMZRGJ-UHFFFAOYSA-N
XLogP4.78
TPSA139.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.41
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 58230889) is 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(OC2CCC(C(=O)O)CC2)nc1)c1nnc(Nc2cc(C(F)(F)F)c(F)cc2F)o1.
What is the InChIKey of 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
The InChIKey is PGLXRYWJRMZRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F5N5O5/c23-14-8-15(24)16(7-13(14)22(25,26)27)30-21-32-31-19(37-21)18(33)29-11-3-6-17(28-9-11)36-12-4-1-10(2-5-12)20(34)35/h3,6-10,12H,1-2,4-5H2,(H,29,33)(H,30,32)(H,34,35).
What are the key properties of 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid?
4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 527.41 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[5-[2,4-difluoro-5-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58230889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).