N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide

C19H14F6N2O2 — CID 86732226

IUPACN-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESO=C(NC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1)c1ccccc1
InChIInChI=1S/C19H14F6N2O2/c20-10-18(12-7-4-8-13(21)15(12)22)9-14(19(23,24)25)29-17(27-18)26-16(28)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,26,27,28)/t14-,18+/m0/s1
InChIKeyMBUCUQROOIROFF-KBXCAEBGSA-N
MW416.32 g/mol
LogP4.27
Rot. Bonds3

About N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide

N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (PubChem CID 86732226) has the molecular formula C19H14F6N2O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
PubChem CID86732226
Molecular FormulaC19H14F6N2O2
Molecular Weight416.32 g/mol
Exact Mass416.10
IUPAC NameN-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESO=C(NC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1)c1ccccc1
InChIInChI=1S/C19H14F6N2O2/c20-10-18(12-7-4-8-13(21)15(12)22)9-14(19(23,24)25)29-17(27-18)26-16(28)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,26,27,28)/t14-,18+/m0/s1
InChIKeyMBUCUQROOIROFF-KBXCAEBGSA-N
XLogP4.27
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The IUPAC name of N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (CID 86732226) is N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.
What is the SMILES notation for N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The canonical SMILES for N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is O=C(NC1=N[C@](CF)(c2cccc(F)c2F)C[C@@H](C(F)(F)F)O1)c1ccccc1.
What is the InChIKey of N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The InChIKey is MBUCUQROOIROFF-KBXCAEBGSA-N. The full InChI is InChI=1S/C19H14F6N2O2/c20-10-18(12-7-4-8-13(21)15(12)22)9-14(19(23,24)25)29-17(27-18)26-16(28)11-5-2-1-3-6-11/h1-8,14H,9-10H2,(H,26,27,28)/t14-,18+/m0/s1.
What are the key properties of N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide has a molecular weight of 416.32 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S)-4-(2,3-difluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is sourced from PubChem (CID 86732226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).