2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid

C23H24F3N3O3 — CID 122444383

IUPAC2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cnc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)CCN1C(=O)O
InChIInChI=1S/C23H24F3N3O3/c1-22(2,3)18-11-14(8-9-29(18)21(30)31)15-10-17-20(27-12-15)32-19(28-17)13-4-6-16(7-5-13)23(24,25)26/h4-7,10,12,14,18H,8-9,11H2,1-3H3,(H,30,31)
InChIKeyNQFJWMDNJCGGEV-UHFFFAOYSA-N
MW447.46 g/mol
LogP6.18
Rot. Bonds2

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

2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid (PubChem CID 122444383) has the molecular formula C23H24F3N3O3 and a molecular weight of 447.46 g/mol. Its IUPAC name is 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid
PubChem CID122444383
Molecular FormulaC23H24F3N3O3
Molecular Weight447.46 g/mol
Exact Mass447.18
IUPAC Name2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(c2cnc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)CCN1C(=O)O
InChIInChI=1S/C23H24F3N3O3/c1-22(2,3)18-11-14(8-9-29(18)21(30)31)15-10-17-20(27-12-15)32-19(28-17)13-4-6-16(7-5-13)23(24,25)26/h4-7,10,12,14,18H,8-9,11H2,1-3H3,(H,30,31)
InChIKeyNQFJWMDNJCGGEV-UHFFFAOYSA-N
XLogP6.18
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.46
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid (CID 122444383) is 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(c2cnc3oc(-c4ccc(C(F)(F)F)cc4)nc3c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid?
The InChIKey is NQFJWMDNJCGGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N3O3/c1-22(2,3)18-11-14(8-9-29(18)21(30)31)15-10-17-20(27-12-15)32-19(28-17)13-4-6-16(7-5-13)23(24,25)26/h4-7,10,12,14,18H,8-9,11H2,1-3H3,(H,30,31).
What are the key properties of 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid has a molecular weight of 447.46 g/mol, XLogP of 6.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[2-[4-(trifluoromethyl)phenyl]-[1,3]oxazolo[5,4-b]pyridin-6-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 122444383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).