N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide

C19H15BrF4N2O2 — CID 86732116

IUPACN-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESC[C@@]1(c2cc(Br)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H15BrF4N2O2/c1-18(13-9-12(20)7-8-14(13)21)10-15(19(22,23)24)28-17(26-18)25-16(27)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,25,26,27)/t15-,18-/m0/s1
InChIKeyDUMNLMIESLJEGI-YJBOKZPZSA-N
MW459.24 g/mol
LogP4.94
Rot. Bonds2

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

N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (PubChem CID 86732116) has the molecular formula C19H15BrF4N2O2 and a molecular weight of 459.24 g/mol. Its IUPAC name is N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
PubChem CID86732116
Molecular FormulaC19H15BrF4N2O2
Molecular Weight459.24 g/mol
Exact Mass458.03
IUPAC NameN-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESC[C@@]1(c2cc(Br)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)c2ccccc2)=N1
InChIInChI=1S/C19H15BrF4N2O2/c1-18(13-9-12(20)7-8-14(13)21)10-15(19(22,23)24)28-17(26-18)25-16(27)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,25,26,27)/t15-,18-/m0/s1
InChIKeyDUMNLMIESLJEGI-YJBOKZPZSA-N
XLogP4.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.24
LogP ≤ 54.94
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-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The IUPAC name of N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (CID 86732116) is N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.
What is the SMILES notation for N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The canonical SMILES for N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is C[C@@]1(c2cc(Br)ccc2F)C[C@@H](C(F)(F)F)OC(NC(=O)c2ccccc2)=N1.
What is the InChIKey of N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The InChIKey is DUMNLMIESLJEGI-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H15BrF4N2O2/c1-18(13-9-12(20)7-8-14(13)21)10-15(19(22,23)24)28-17(26-18)25-16(27)11-5-3-2-4-6-11/h2-9,15H,10H2,1H3,(H,25,26,27)/t15-,18-/m0/s1.
What are the key properties of N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide has a molecular weight of 459.24 g/mol, XLogP of 4.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is sourced from PubChem (CID 86732116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).