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

C20H12F6N4O4 — CID 126600439

IUPAC4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12F6N4O4/c21-19(22,23)15-6-13(3-2-12(15)8-28)29-9-14(34-18(29)20(24,25)26)10-33-17-4-1-11(7-27)5-16(17)30(31)32/h1-6,14,18H,9-10H2/t14-,18+/m0/s1
InChIKeyWFZTZHZTCAZWKD-KBXCAEBGSA-N
MW486.33 g/mol
LogP4.53
Rot. Bonds5

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

4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile (PubChem CID 126600439) has the molecular formula C20H12F6N4O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
PubChem CID126600439
Molecular FormulaC20H12F6N4O4
Molecular Weight486.33 g/mol
Exact Mass486.08
IUPAC Name4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12F6N4O4/c21-19(22,23)15-6-13(3-2-12(15)8-28)29-9-14(34-18(29)20(24,25)26)10-33-17-4-1-11(7-27)5-16(17)30(31)32/h1-6,14,18H,9-10H2/t14-,18+/m0/s1
InChIKeyWFZTZHZTCAZWKD-KBXCAEBGSA-N
XLogP4.53
TPSA112.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284
4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600563
2-(trifluoromethyl)-4-[2-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 126600161
4-[[3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzonitrile
CID 126600634
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
4-[(2R,5S)-5-[(4-cyanophenyl)methoxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600407
2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
CID 126600329
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
CID 151145043
4-[(2R,5S)-5-[(2-chloro-4-nitrophenoxy)methyl]-2-methyl-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126611000
phenyl N-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamate
CID 140774850

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-nitrobenzonitrile?
The IUPAC name of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile (CID 126600439) is 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile?
The canonical SMILES for 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile is N#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(C(F)(F)F)c3)[C@@H](C(F)(F)F)O2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile?
The InChIKey is WFZTZHZTCAZWKD-KBXCAEBGSA-N. The full InChI is InChI=1S/C20H12F6N4O4/c21-19(22,23)15-6-13(3-2-12(15)8-28)29-9-14(34-18(29)20(24,25)26)10-33-17-4-1-11(7-27)5-16(17)30(31)32/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-nitrobenzonitrile?
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile has a molecular weight of 486.33 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 7 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-nitrobenzonitrile is sourced from PubChem (CID 126600439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).