4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile

C20H12F7N3O2 — CID 126600191

IUPAC4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c(F)c1
InChIInChI=1S/C20H12F7N3O2/c21-16-5-11(7-28)1-4-17(16)31-10-14-9-30(18(32-14)20(25,26)27)13-3-2-12(8-29)15(6-13)19(22,23)24/h1-6,14,18H,9-10H2/t14-,18+/m0/s1
InChIKeyMHXJODFJIPSRTG-KBXCAEBGSA-N
MW459.32 g/mol
LogP4.76
Rot. Bonds4

About 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile

4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile (PubChem CID 126600191) has the molecular formula C20H12F7N3O2 and a molecular weight of 459.32 g/mol. Its IUPAC name is 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile.

Molecular Properties

Compound Name4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
PubChem CID126600191
Molecular FormulaC20H12F7N3O2
Molecular Weight459.32 g/mol
Exact Mass459.08
IUPAC Name4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c(F)c1
InChIInChI=1S/C20H12F7N3O2/c21-16-5-11(7-28)1-4-17(16)31-10-14-9-30(18(32-14)20(25,26)27)13-3-2-12(8-29)15(6-13)19(22,23)24/h1-6,14,18H,9-10H2/t14-,18+/m0/s1
InChIKeyMHXJODFJIPSRTG-KBXCAEBGSA-N
XLogP4.76
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.32
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile?
The IUPAC name of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile (CID 126600191) is 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile.
What is the SMILES notation for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile?
The canonical SMILES for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile is N#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c(F)c1.
What is the InChIKey of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile?
The InChIKey is MHXJODFJIPSRTG-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H12F7N3O2/c21-16-5-11(7-28)1-4-17(16)31-10-14-9-30(18(32-14)20(25,26)27)13-3-2-12(8-29)15(6-13)19(22,23)24/h1-6,14,18H,9-10H2/t14-,18+/m0/s1.
What are the key properties of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile?
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile has a molecular weight of 459.32 g/mol, XLogP of 4.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile is sourced from PubChem (CID 126600191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).