N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide

C21H20F4N2O2 — CID 130473995

IUPACN-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C1=N[C@@H](Cc2c(F)cccc2F)CO1
InChIInChI=1S/C21H20F4N2O2/c1-11(2)19(27-20(28)18-16(24)7-4-8-17(18)25)21-26-12(10-29-21)9-13-14(22)5-3-6-15(13)23/h3-8,11-12,19H,9-10H2,1-2H3,(H,27,28)/t12-,19?/m0/s1
InChIKeyPPKJUKPSJLLOGW-HSLMYDHPSA-N
MW408.40 g/mol
LogP4.04
Rot. Bonds6

About N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide

N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide (PubChem CID 130473995) has the molecular formula C21H20F4N2O2 and a molecular weight of 408.40 g/mol. Its IUPAC name is N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide
PubChem CID130473995
Molecular FormulaC21H20F4N2O2
Molecular Weight408.40 g/mol
Exact Mass408.15
IUPAC NameN-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)cccc1F)C1=N[C@@H](Cc2c(F)cccc2F)CO1
InChIInChI=1S/C21H20F4N2O2/c1-11(2)19(27-20(28)18-16(24)7-4-8-17(18)25)21-26-12(10-29-21)9-13-14(22)5-3-6-15(13)23/h3-8,11-12,19H,9-10H2,1-2H3,(H,27,28)/t12-,19?/m0/s1
InChIKeyPPKJUKPSJLLOGW-HSLMYDHPSA-N
XLogP4.04
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide?
The IUPAC name of N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide (CID 130473995) is N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide is CC(C)C(NC(=O)c1c(F)cccc1F)C1=N[C@@H](Cc2c(F)cccc2F)CO1.
What is the InChIKey of N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide?
The InChIKey is PPKJUKPSJLLOGW-HSLMYDHPSA-N. The full InChI is InChI=1S/C21H20F4N2O2/c1-11(2)19(27-20(28)18-16(24)7-4-8-17(18)25)21-26-12(10-29-21)9-13-14(22)5-3-6-15(13)23/h3-8,11-12,19H,9-10H2,1-2H3,(H,27,28)/t12-,19?/m0/s1.
What are the key properties of N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide?
N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide has a molecular weight of 408.40 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4S)-4-[(2,6-difluorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,6-difluorobenzamide is sourced from PubChem (CID 130473995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).