4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid

C18H17F2N3O4 — CID 154994515

IUPAC4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2COc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c32)cc1
InChIInChI=1S/C18H17F2N3O4/c19-18(20)5-7-22(8-6-18)16(24)13-9-14-15(21-13)23(10-27-14)12-3-1-11(2-4-12)17(25)26/h1-4,9,21H,5-8,10H2,(H,25,26)
InChIKeyLGLDWSJCIOACGY-UHFFFAOYSA-N
MW377.35 g/mol
LogP3.07
Rot. Bonds3

About 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid

4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid (PubChem CID 154994515) has the molecular formula C18H17F2N3O4 and a molecular weight of 377.35 g/mol. Its IUPAC name is 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
PubChem CID154994515
Molecular FormulaC18H17F2N3O4
Molecular Weight377.35 g/mol
Exact Mass377.12
IUPAC Name4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid
SMILESO=C(O)c1ccc(N2COc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c32)cc1
InChIInChI=1S/C18H17F2N3O4/c19-18(20)5-7-22(8-6-18)16(24)13-9-14-15(21-13)23(10-27-14)12-3-1-11(2-4-12)17(25)26/h1-4,9,21H,5-8,10H2,(H,25,26)
InChIKeyLGLDWSJCIOACGY-UHFFFAOYSA-N
XLogP3.07
TPSA85.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
The IUPAC name of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid (CID 154994515) is 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid.
What is the SMILES notation for 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
The canonical SMILES for 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid is O=C(O)c1ccc(N2COc3cc(C(=O)N4CCC(F)(F)CC4)[nH]c32)cc1.
What is the InChIKey of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
The InChIKey is LGLDWSJCIOACGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O4/c19-18(20)5-7-22(8-6-18)16(24)13-9-14-15(21-13)23(10-27-14)12-3-1-11(2-4-12)17(25)26/h1-4,9,21H,5-8,10H2,(H,25,26).
What are the key properties of 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid?
4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid has a molecular weight of 377.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4,4-difluoropiperidine-1-carbonyl)-2,4-dihydropyrrolo[2,3-d][1,3]oxazol-3-yl]benzoic acid is sourced from PubChem (CID 154994515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).