[(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

C21H15F6N5O5 — CID 118625705

IUPAC[(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cc(-c3cc(-c4ncc(OC(F)F)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)O)=N1
InChIInChI=1S/C21H15F6N5O5/c1-20(6-15(21(25,26)27)36-18(31-20)30-19(33)34)11-4-9(2-3-12(11)22)14-5-13(32-37-14)16-28-7-10(8-29-16)35-17(23)24/h2-5,7-8,15,17H,6H2,1H3,(H,30,31)(H,33,34)/t15-,20-/m0/s1
InChIKeyLOEHREWFUVZLGO-YWZLYKJASA-N
MW531.37 g/mol
LogP4.73
Rot. Bonds5

About [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

[(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (PubChem CID 118625705) has the molecular formula C21H15F6N5O5 and a molecular weight of 531.37 g/mol. Its IUPAC name is [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
PubChem CID118625705
Molecular FormulaC21H15F6N5O5
Molecular Weight531.37 g/mol
Exact Mass531.10
IUPAC Name[(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cc(-c3cc(-c4ncc(OC(F)F)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)O)=N1
InChIInChI=1S/C21H15F6N5O5/c1-20(6-15(21(25,26)27)36-18(31-20)30-19(33)34)11-4-9(2-3-12(11)22)14-5-13(32-37-14)16-28-7-10(8-29-16)35-17(23)24/h2-5,7-8,15,17H,6H2,1H3,(H,30,31)(H,33,34)/t15-,20-/m0/s1
InChIKeyLOEHREWFUVZLGO-YWZLYKJASA-N
XLogP4.73
TPSA131.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.37
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The IUPAC name of [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (CID 118625705) is [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.
What is the SMILES notation for [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The canonical SMILES for [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is C[C@@]1(c2cc(-c3cc(-c4ncc(OC(F)F)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)O)=N1.
What is the InChIKey of [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The InChIKey is LOEHREWFUVZLGO-YWZLYKJASA-N. The full InChI is InChI=1S/C21H15F6N5O5/c1-20(6-15(21(25,26)27)36-18(31-20)30-19(33)34)11-4-9(2-3-12(11)22)14-5-13(32-37-14)16-28-7-10(8-29-16)35-17(23)24/h2-5,7-8,15,17H,6H2,1H3,(H,30,31)(H,33,34)/t15-,20-/m0/s1.
What are the key properties of [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
[(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid has a molecular weight of 531.37 g/mol, XLogP of 4.73, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-4-[5-[3-[5-(difluoromethoxy)pyrimidin-2-yl]-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is sourced from PubChem (CID 118625705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).