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

C24H24BF5N2O4 — CID 90380067

IUPACN-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESCC1OB(c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c4ccccc4)=N3)c2)OC1(C)C
InChIInChI=1S/C24H24BF5N2O4/c1-14-22(2,3)36-25(35-14)16-9-10-18(27)17(11-16)23(13-26)12-19(24(28,29)30)34-21(32-23)31-20(33)15-7-5-4-6-8-15/h4-11,14,19H,12-13H2,1-3H3,(H,31,32,33)/t14?,19-,23+/m0/s1
InChIKeySSMPOHCDGCJMIY-GKTOABQUSA-N
MW510.27 g/mol
LogP4.04
Rot. Bonds4

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

N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (PubChem CID 90380067) has the molecular formula C24H24BF5N2O4 and a molecular weight of 510.27 g/mol. Its IUPAC name is N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide.

Molecular Properties

Compound NameN-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
PubChem CID90380067
Molecular FormulaC24H24BF5N2O4
Molecular Weight510.27 g/mol
Exact Mass510.17
IUPAC NameN-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide
SMILESCC1OB(c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c4ccccc4)=N3)c2)OC1(C)C
InChIInChI=1S/C24H24BF5N2O4/c1-14-22(2,3)36-25(35-14)16-9-10-18(27)17(11-16)23(13-26)12-19(24(28,29)30)34-21(32-23)31-20(33)15-7-5-4-6-8-15/h4-11,14,19H,12-13H2,1-3H3,(H,31,32,33)/t14?,19-,23+/m0/s1
InChIKeySSMPOHCDGCJMIY-GKTOABQUSA-N
XLogP4.04
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.27
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The IUPAC name of N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide (CID 90380067) is N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-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-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The canonical SMILES for N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is CC1OB(c2ccc(F)c([C@]3(CF)C[C@@H](C(F)(F)F)OC(NC(=O)c4ccccc4)=N3)c2)OC1(C)C.
What is the InChIKey of N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
The InChIKey is SSMPOHCDGCJMIY-GKTOABQUSA-N. The full InChI is InChI=1S/C24H24BF5N2O4/c1-14-22(2,3)36-25(35-14)16-9-10-18(27)17(11-16)23(13-26)12-19(24(28,29)30)34-21(32-23)31-20(33)15-7-5-4-6-8-15/h4-11,14,19H,12-13H2,1-3H3,(H,31,32,33)/t14?,19-,23+/m0/s1.
What are the key properties of N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide?
N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide has a molecular weight of 510.27 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,6S)-4-(fluoromethyl)-4-[2-fluoro-5-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)phenyl]-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]benzamide is sourced from PubChem (CID 90380067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).