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

C25H21F3N2O3 — CID 70688066

IUPAC6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESO=C(O)CCCCCc1cnc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)20-14-18(11-12-19(20)17-8-4-2-5-9-17)23-30-21-13-16(15-29-24(21)33-23)7-3-1-6-10-22(31)32/h2,4-5,8-9,11-15H,1,3,6-7,10H2,(H,31,32)
InChIKeyNDSQKIQQCVKFGZ-UHFFFAOYSA-N
MW454.45 g/mol
LogP6.76
Rot. Bonds8

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

6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (PubChem CID 70688066) has the molecular formula C25H21F3N2O3 and a molecular weight of 454.45 g/mol. Its IUPAC name is 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.

Molecular Properties

Compound Name6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
PubChem CID70688066
Molecular FormulaC25H21F3N2O3
Molecular Weight454.45 g/mol
Exact Mass454.15
IUPAC Name6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid
SMILESO=C(O)CCCCCc1cnc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C25H21F3N2O3/c26-25(27,28)20-14-18(11-12-19(20)17-8-4-2-5-9-17)23-30-21-13-16(15-29-24(21)33-23)7-3-1-6-10-22(31)32/h2,4-5,8-9,11-15H,1,3,6-7,10H2,(H,31,32)
InChIKeyNDSQKIQQCVKFGZ-UHFFFAOYSA-N
XLogP6.76
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.45
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The IUPAC name of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid (CID 70688066) is 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid.
What is the SMILES notation for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The canonical SMILES for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is O=C(O)CCCCCc1cnc2oc(-c3ccc(-c4ccccc4)c(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
The InChIKey is NDSQKIQQCVKFGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3/c26-25(27,28)20-14-18(11-12-19(20)17-8-4-2-5-9-17)23-30-21-13-16(15-29-24(21)33-23)7-3-1-6-10-22(31)32/h2,4-5,8-9,11-15H,1,3,6-7,10H2,(H,31,32).
What are the key properties of 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid?
6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid has a molecular weight of 454.45 g/mol, XLogP of 6.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[4-phenyl-3-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]hexanoic acid is sourced from PubChem (CID 70688066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).