N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide

C16H12F6N2O3 — CID 87153085

IUPACN-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO
InChIInChI=1S/C16H12F6N2O3/c17-11-3-7(1-2-10(11)16(20,21)22)13-9(6-25)12(24-27-13)14(26)23-8-4-15(18,19)5-8/h1-3,8,25H,4-6H2,(H,23,26)
InChIKeyPAKKWHZMQMUSGN-UHFFFAOYSA-N
MW394.27 g/mol
LogP3.52
Rot. Bonds4

About N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide

N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide (PubChem CID 87153085) has the molecular formula C16H12F6N2O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
PubChem CID87153085
Molecular FormulaC16H12F6N2O3
Molecular Weight394.27 g/mol
Exact Mass394.08
IUPAC NameN-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide
SMILESO=C(NC1CC(F)(F)C1)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO
InChIInChI=1S/C16H12F6N2O3/c17-11-3-7(1-2-10(11)16(20,21)22)13-9(6-25)12(24-27-13)14(26)23-8-4-15(18,19)5-8/h1-3,8,25H,4-6H2,(H,23,26)
InChIKeyPAKKWHZMQMUSGN-UHFFFAOYSA-N
XLogP3.52
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide (CID 87153085) is N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide is O=C(NC1CC(F)(F)C1)c1noc(-c2ccc(C(F)(F)F)c(F)c2)c1CO.
What is the InChIKey of N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is PAKKWHZMQMUSGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F6N2O3/c17-11-3-7(1-2-10(11)16(20,21)22)13-9(6-25)12(24-27-13)14(26)23-8-4-15(18,19)5-8/h1-3,8,25H,4-6H2,(H,23,26).
What are the key properties of N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide?
N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluorocyclobutyl)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-4-(hydroxymethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 87153085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).