(6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one

C14H14F4N2O3 — CID 154663815

IUPAC(6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(OC[C@@H](C)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F4N2O3/c1-7(15)6-22-11-4-3-9(5-10(11)14(16,17)18)12-8(2)23-13(21)20-19-12/h3-5,7-8H,6H2,1-2H3,(H,20,21)/t7-,8+/m1/s1
InChIKeyCUUQUXVYSVHFQW-SFYZADRCSA-N
MW334.27 g/mol
LogP3.27
Rot. Bonds4

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

(6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (PubChem CID 154663815) has the molecular formula C14H14F4N2O3 and a molecular weight of 334.27 g/mol. Its IUPAC name is (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.

Molecular Properties

Compound Name(6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
PubChem CID154663815
Molecular FormulaC14H14F4N2O3
Molecular Weight334.27 g/mol
Exact Mass334.09
IUPAC Name(6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
SMILESC[C@@H]1OC(=O)NN=C1c1ccc(OC[C@@H](C)F)c(C(F)(F)F)c1
InChIInChI=1S/C14H14F4N2O3/c1-7(15)6-22-11-4-3-9(5-10(11)14(16,17)18)12-8(2)23-13(21)20-19-12/h3-5,7-8H,6H2,1-2H3,(H,20,21)/t7-,8+/m1/s1
InChIKeyCUUQUXVYSVHFQW-SFYZADRCSA-N
XLogP3.27
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.27
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 154663822
CID 154663822
(6S)-5-[4-butoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663828
(6S)-5-[4-(2-methoxyethoxy)-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663829
(6S)-5-[4-ethoxy-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663835
(6S)-6-methyl-5-[4-propoxy-3-(trifluoromethyl)phenyl]-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154663839
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
CID 9611400
ethyl N-[(E)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9658134
methyl N-[(E)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9680063
methyl N-[(E)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 9671299
US11427553, Example 180
CID 137462667
US11427553, Example 116
CID 137462861
US11427553, Example 164
CID 137463078

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The IUPAC name of (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one (CID 154663815) is (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one.
What is the SMILES notation for (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The canonical SMILES for (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is C[C@@H]1OC(=O)NN=C1c1ccc(OC[C@@H](C)F)c(C(F)(F)F)c1.
What is the InChIKey of (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
The InChIKey is CUUQUXVYSVHFQW-SFYZADRCSA-N. The full InChI is InChI=1S/C14H14F4N2O3/c1-7(15)6-22-11-4-3-9(5-10(11)14(16,17)18)12-8(2)23-13(21)20-19-12/h3-5,7-8H,6H2,1-2H3,(H,20,21)/t7-,8+/m1/s1.
What are the key properties of (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one?
(6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one has a molecular weight of 334.27 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[4-[(2R)-2-fluoropropoxy]-3-(trifluoromethyl)phenyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one is sourced from PubChem (CID 154663815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).