[(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

C23H17F7N4O5 — CID 118625872

IUPAC[(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cc(-c3cc(-c4ccc(OCC(F)(F)F)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)O)=N1
InChIInChI=1S/C23H17F7N4O5/c1-21(8-18(23(28,29)30)38-19(33-21)32-20(35)36)13-6-11(2-4-14(13)24)17-7-16(34-39-17)15-5-3-12(9-31-15)37-10-22(25,26)27/h2-7,9,18H,8,10H2,1H3,(H,32,33)(H,35,36)/t18-,21-/m0/s1
InChIKeyQKHBSLOBEBWCCT-RXVVDRJESA-N
MW562.40 g/mol
LogP5.67
Rot. Bonds5

About [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

[(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (PubChem CID 118625872) has the molecular formula C23H17F7N4O5 and a molecular weight of 562.40 g/mol. Its IUPAC name is [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
PubChem CID118625872
Molecular FormulaC23H17F7N4O5
Molecular Weight562.40 g/mol
Exact Mass562.11
IUPAC Name[(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESC[C@@]1(c2cc(-c3cc(-c4ccc(OCC(F)(F)F)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)O)=N1
InChIInChI=1S/C23H17F7N4O5/c1-21(8-18(23(28,29)30)38-19(33-21)32-20(35)36)13-6-11(2-4-14(13)24)17-7-16(34-39-17)15-5-3-12(9-31-15)37-10-22(25,26)27/h2-7,9,18H,8,10H2,1H3,(H,32,33)(H,35,36)/t18-,21-/m0/s1
InChIKeyQKHBSLOBEBWCCT-RXVVDRJESA-N
XLogP5.67
TPSA119.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-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-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The IUPAC name of [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (CID 118625872) is [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.
What is the SMILES notation for [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The canonical SMILES for [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is C[C@@]1(c2cc(-c3cc(-c4ccc(OCC(F)(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-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The InChIKey is QKHBSLOBEBWCCT-RXVVDRJESA-N. The full InChI is InChI=1S/C23H17F7N4O5/c1-21(8-18(23(28,29)30)38-19(33-21)32-20(35)36)13-6-11(2-4-14(13)24)17-7-16(34-39-17)15-5-3-12(9-31-15)37-10-22(25,26)27/h2-7,9,18H,8,10H2,1H3,(H,32,33)(H,35,36)/t18-,21-/m0/s1.
What are the key properties of [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
[(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid has a molecular weight of 562.40 g/mol, XLogP of 5.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,6S)-4-[2-fluoro-5-[3-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1,2-oxazol-5-yl]phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is sourced from PubChem (CID 118625872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).