(6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C15H11F5N4O2 — CID 137463020

IUPAC(6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cnn(C(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F5N4O2/c1-7-12(22-23-14(25)26-7)8-2-3-10(11(4-8)15(18,19)20)9-5-21-24(6-9)13(16)17/h2-7,13H,1H3,(H,23,25)/t7-/m0/s1
InChIKeyGYOWSDLEDJOFED-ZETCQYMHSA-N
MW374.27 g/mol
LogP3.80
Rot. Bonds3

About (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

(6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 137463020) has the molecular formula C15H11F5N4O2 and a molecular weight of 374.27 g/mol. Its IUPAC name is (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID137463020
Molecular FormulaC15H11F5N4O2
Molecular Weight374.27 g/mol
Exact Mass374.08
IUPAC Name(6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(-c2cnn(C(F)F)c2)c(C(F)(F)F)c1
InChIInChI=1S/C15H11F5N4O2/c1-7-12(22-23-14(25)26-7)8-2-3-10(11(4-8)15(18,19)20)9-5-21-24(6-9)13(16)17/h2-7,13H,1H3,(H,23,25)/t7-/m0/s1
InChIKeyGYOWSDLEDJOFED-ZETCQYMHSA-N
XLogP3.80
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.27
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 137463020) is (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(-c2cnn(C(F)F)c2)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is GYOWSDLEDJOFED-ZETCQYMHSA-N. The full InChI is InChI=1S/C15H11F5N4O2/c1-7-12(22-23-14(25)26-7)8-2-3-10(11(4-8)15(18,19)20)9-5-21-24(6-9)13(16)17/h2-7,13H,1H3,(H,23,25)/t7-/m0/s1.
What are the key properties of (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 374.27 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-[1-(difluoromethyl)pyrazol-4-yl]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 137463020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).