6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid

C23H19F3N2O3S — CID 70692236

IUPAC6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESO=C(O)CCCCCc1cnc2oc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)nc2c1
InChIInChI=1S/C23H19F3N2O3S/c24-23(25,26)20-16(15-8-4-2-5-9-15)12-18(32-20)22-28-17-11-14(13-27-21(17)31-22)7-3-1-6-10-19(29)30/h2,4-5,8-9,11-13H,1,3,6-7,10H2,(H,29,30)
InChIKeyRCBLRDYHKFVCHI-UHFFFAOYSA-N
MW460.48 g/mol
LogP6.82
Rot. Bonds8

About 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid

6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (PubChem CID 70692236) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
PubChem CID70692236
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESO=C(O)CCCCCc1cnc2oc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)nc2c1
InChIInChI=1S/C23H19F3N2O3S/c24-23(25,26)20-16(15-8-4-2-5-9-15)12-18(32-20)22-28-17-11-14(13-27-21(17)31-22)7-3-1-6-10-19(29)30/h2,4-5,8-9,11-13H,1,3,6-7,10H2,(H,29,30)
InChIKeyRCBLRDYHKFVCHI-UHFFFAOYSA-N
XLogP6.82
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.48
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The IUPAC name of 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (CID 70692236) is 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The canonical SMILES for 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is O=C(O)CCCCCc1cnc2oc(-c3cc(-c4ccccc4)c(C(F)(F)F)s3)nc2c1.
What is the InChIKey of 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The InChIKey is RCBLRDYHKFVCHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c24-23(25,26)20-16(15-8-4-2-5-9-15)12-18(32-20)22-28-17-11-14(13-27-21(17)31-22)7-3-1-6-10-19(29)30/h2,4-5,8-9,11-13H,1,3,6-7,10H2,(H,29,30).
What are the key properties of 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid has a molecular weight of 460.48 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is sourced from PubChem (CID 70692236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).