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

C20H17F5N2O2 — CID 86732261

IUPACN-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESCc1cccc([C@]2(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c3ccccc3)=N2)c1F
InChIInChI=1S/C20H17F5N2O2/c1-12-6-5-9-14(16(12)22)19(11-21)10-15(20(23,24)25)29-18(27-19)26-17(28)13-7-3-2-4-8-13/h2-9,15H,10-11H2,1H3,(H,26,27,28)/t15-,19+/m0/s1
InChIKeyGUKQRSNGFYBHRV-HNAYVOBHSA-N
MW412.36 g/mol
LogP4.44
Rot. Bonds3

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

N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (PubChem CID 86732261) has the molecular formula C20H17F5N2O2 and a molecular weight of 412.36 g/mol. Its IUPAC name is N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
PubChem CID86732261
Molecular FormulaC20H17F5N2O2
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC NameN-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESCc1cccc([C@]2(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c3ccccc3)=N2)c1F
InChIInChI=1S/C20H17F5N2O2/c1-12-6-5-9-14(16(12)22)19(11-21)10-15(20(23,24)25)29-18(27-19)26-17(28)13-7-3-2-4-8-13/h2-9,15H,10-11H2,1H3,(H,26,27,28)/t15-,19+/m0/s1
InChIKeyGUKQRSNGFYBHRV-HNAYVOBHSA-N
XLogP4.44
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 54.44
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-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The IUPAC name of N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (CID 86732261) is N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.
What is the SMILES notation for N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The canonical SMILES for N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is Cc1cccc([C@]2(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c3ccccc3)=N2)c1F.
What is the InChIKey of N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The InChIKey is GUKQRSNGFYBHRV-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H17F5N2O2/c1-12-6-5-9-14(16(12)22)19(11-21)10-15(20(23,24)25)29-18(27-19)26-17(28)13-7-3-2-4-8-13/h2-9,15H,10-11H2,1H3,(H,26,27,28)/t15-,19+/m0/s1.
What are the key properties of N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide has a molecular weight of 412.36 g/mol, XLogP of 4.44, 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-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is sourced from PubChem (CID 86732261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).