N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide

C21H19F5N2O2 — CID 130474065

IUPACN-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C21H19F5N2O2/c1-10(2)19(21-27-12(9-30-21)8-11-6-4-3-5-7-11)28-20(29)13-14(22)16(24)18(26)17(25)15(13)23/h3-7,10,12,19H,8-9H2,1-2H3,(H,28,29)/t12-,19?/m0/s1
InChIKeyNAAXZUOQXCHTJM-HSLMYDHPSA-N
MW426.39 g/mol
LogP4.18
Rot. Bonds6

About N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide

N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide (PubChem CID 130474065) has the molecular formula C21H19F5N2O2 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide.

Molecular Properties

Compound NameN-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide
PubChem CID130474065
Molecular FormulaC21H19F5N2O2
Molecular Weight426.39 g/mol
Exact Mass426.14
IUPAC NameN-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide
SMILESCC(C)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C21H19F5N2O2/c1-10(2)19(21-27-12(9-30-21)8-11-6-4-3-5-7-11)28-20(29)13-14(22)16(24)18(26)17(25)15(13)23/h3-7,10,12,19H,8-9H2,1-2H3,(H,28,29)/t12-,19?/m0/s1
InChIKeyNAAXZUOQXCHTJM-HSLMYDHPSA-N
XLogP4.18
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide?
The IUPAC name of N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide (CID 130474065) is N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide.
What is the SMILES notation for N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide?
The canonical SMILES for N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide is CC(C)C(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide?
The InChIKey is NAAXZUOQXCHTJM-HSLMYDHPSA-N. The full InChI is InChI=1S/C21H19F5N2O2/c1-10(2)19(21-27-12(9-30-21)8-11-6-4-3-5-7-11)28-20(29)13-14(22)16(24)18(26)17(25)15(13)23/h3-7,10,12,19H,8-9H2,1-2H3,(H,28,29)/t12-,19?/m0/s1.
What are the key properties of N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide?
N-[1-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide has a molecular weight of 426.39 g/mol, XLogP of 4.18, 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-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-2-methylpropyl]-2,3,4,5,6-pentafluorobenzamide is sourced from PubChem (CID 130474065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).