5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide

C13H11BrF2N2O3 — CID 118438170

IUPAC5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1ncoc1-c1ccc(Br)c(F)c1F
InChIInChI=1S/C13H11BrF2N2O3/c1-6(4-19)18-13(20)11-12(21-5-17-11)7-2-3-8(14)10(16)9(7)15/h2-3,5-6,19H,4H2,1H3,(H,18,20)/t6-/m0/s1
InChIKeyJYQKLWYEVGBNSZ-LURJTMIESA-N
MW361.14 g/mol
LogP2.49
Rot. Bonds4

About 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide

5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide (PubChem CID 118438170) has the molecular formula C13H11BrF2N2O3 and a molecular weight of 361.14 g/mol. Its IUPAC name is 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide
PubChem CID118438170
Molecular FormulaC13H11BrF2N2O3
Molecular Weight361.14 g/mol
Exact Mass359.99
IUPAC Name5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide
SMILESC[C@@H](CO)NC(=O)c1ncoc1-c1ccc(Br)c(F)c1F
InChIInChI=1S/C13H11BrF2N2O3/c1-6(4-19)18-13(20)11-12(21-5-17-11)7-2-3-8(14)10(16)9(7)15/h2-3,5-6,19H,4H2,1H3,(H,18,20)/t6-/m0/s1
InChIKeyJYQKLWYEVGBNSZ-LURJTMIESA-N
XLogP2.49
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.14
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide (CID 118438170) is 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide is C[C@@H](CO)NC(=O)c1ncoc1-c1ccc(Br)c(F)c1F.
What is the InChIKey of 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is JYQKLWYEVGBNSZ-LURJTMIESA-N. The full InChI is InChI=1S/C13H11BrF2N2O3/c1-6(4-19)18-13(20)11-12(21-5-17-11)7-2-3-8(14)10(16)9(7)15/h2-3,5-6,19H,4H2,1H3,(H,18,20)/t6-/m0/s1.
What are the key properties of 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide?
5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 361.14 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-2,3-difluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 118438170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).