3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

C20H17ClF3N3O4 — CID 11626664

IUPAC3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C20H17ClF3N3O4/c1-10-7-12(4-6-16(28)29)3-5-14(10)17-26-18(31-27-17)13-8-15(21)19(25-9-13)30-11(2)20(22,23)24/h3,5,7-9,11H,4,6H2,1-2H3,(H,28,29)
InChIKeyRZYDSGOZSVUMSW-UHFFFAOYSA-N
MW455.82 g/mol
LogP5.11
Rot. Bonds7

About 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (PubChem CID 11626664) has the molecular formula C20H17ClF3N3O4 and a molecular weight of 455.82 g/mol. Its IUPAC name is 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
PubChem CID11626664
Molecular FormulaC20H17ClF3N3O4
Molecular Weight455.82 g/mol
Exact Mass455.09
IUPAC Name3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid
SMILESCc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)c(Cl)c2)n1
InChIInChI=1S/C20H17ClF3N3O4/c1-10-7-12(4-6-16(28)29)3-5-14(10)17-26-18(31-27-17)13-8-15(21)19(25-9-13)30-11(2)20(22,23)24/h3,5,7-9,11H,4,6H2,1-2H3,(H,28,29)
InChIKeyRZYDSGOZSVUMSW-UHFFFAOYSA-N
XLogP5.11
TPSA98.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.82
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid (CID 11626664) is 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is Cc1cc(CCC(=O)O)ccc1-c1noc(-c2cnc(OC(C)C(F)(F)F)c(Cl)c2)n1.
What is the InChIKey of 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
The InChIKey is RZYDSGOZSVUMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N3O4/c1-10-7-12(4-6-16(28)29)3-5-14(10)17-26-18(31-27-17)13-8-15(21)19(25-9-13)30-11(2)20(22,23)24/h3,5,7-9,11H,4,6H2,1-2H3,(H,28,29).
What are the key properties of 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid?
3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid has a molecular weight of 455.82 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[5-chloro-6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid is sourced from PubChem (CID 11626664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).