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

C19H15F5N2O3 — CID 123139846

IUPACN-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESO=C(NC1=NC(CF)(c2cc(O)ccc2F)CC(C(F)(F)F)O1)c1ccccc1
InChIInChI=1S/C19H15F5N2O3/c20-10-18(13-8-12(27)6-7-14(13)21)9-15(19(22,23)24)29-17(26-18)25-16(28)11-4-2-1-3-5-11/h1-8,15,27H,9-10H2,(H,25,26,28)
InChIKeyKICXVRSLLMBICH-UHFFFAOYSA-N
MW414.33 g/mol
LogP3.83
Rot. Bonds3

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

N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (PubChem CID 123139846) has the molecular formula C19H15F5N2O3 and a molecular weight of 414.33 g/mol. Its IUPAC name is N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
PubChem CID123139846
Molecular FormulaC19H15F5N2O3
Molecular Weight414.33 g/mol
Exact Mass414.10
IUPAC NameN-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESO=C(NC1=NC(CF)(c2cc(O)ccc2F)CC(C(F)(F)F)O1)c1ccccc1
InChIInChI=1S/C19H15F5N2O3/c20-10-18(13-8-12(27)6-7-14(13)21)9-15(19(22,23)24)29-17(26-18)25-16(28)11-4-2-1-3-5-11/h1-8,15,27H,9-10H2,(H,25,26,28)
InChIKeyKICXVRSLLMBICH-UHFFFAOYSA-N
XLogP3.83
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.33
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-3-methylphenyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732261
3-[(4S,6S)-2-benzamido-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluoro-N-[(2S)-1-methoxypropan-2-yl]benzamide
CID 86732249
N-[(4S,6S)-4-(5-bromo-2-fluorophenyl)-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 86732116
2-[4-(5-amino-2-fluorophenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]-1-phenylethanone
CID 159424150
N-[3-[(4S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 147728536
N-[(4S,6S)-4-(fluoromethyl)-4-(2-fluoro-5-pyrazin-2-yloxycyclohexa-2,4-dien-1-yl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
CID 139564246
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-(5-fluoro-2-pyridinyl)ethanone
CID 158527732
N-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-5-(1,3-oxazol-2-ylmethoxy)pyrazine-2-carboxamide
CID 90372802
N-[(5R,6R)-5-(5-bromo-2-fluorophenyl)-5-methyl-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 90441791
2-[3-[(4S,6S)-2-amino-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]-1-[5-(difluoromethyl)pyrazin-2-yl]ethanone
CID 152891450
N-[(5R,6S)-5-(5-bromo-2-fluorophenyl)-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-3-yl]benzamide
CID 126754914
(4S)-4-(fluoromethyl)-4-[2-fluoro-5-[(4-phenyl-2-pyridinyl)oxy]phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 163584393

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The IUPAC name of N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (CID 123139846) is N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.
What is the SMILES notation for N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The canonical SMILES for N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is O=C(NC1=NC(CF)(c2cc(O)ccc2F)CC(C(F)(F)F)O1)c1ccccc1.
What is the InChIKey of N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The InChIKey is KICXVRSLLMBICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O3/c20-10-18(13-8-12(27)6-7-14(13)21)9-15(19(22,23)24)29-17(26-18)25-16(28)11-4-2-1-3-5-11/h1-8,15,27H,9-10H2,(H,25,26,28).
What are the key properties of N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide has a molecular weight of 414.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-fluoro-5-hydroxyphenyl)-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is sourced from PubChem (CID 123139846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).