2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile

C19H13ClF3N3O2 — CID 126600329

IUPAC2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(Cl)c3)[C@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C19H13ClF3N3O2/c20-17-7-14(4-3-13(17)9-25)26-10-16(28-18(26)19(21,22)23)11-27-15-5-1-12(8-24)2-6-15/h1-7,16,18H,10-11H2/t16-,18-/m0/s1
InChIKeyJITVYWNQOJWPCE-WMZOPIPTSA-N
MW407.78 g/mol
LogP4.26
Rot. Bonds4

About 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile

2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile (PubChem CID 126600329) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
PubChem CID126600329
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile
SMILESN#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(Cl)c3)[C@H](C(F)(F)F)O2)cc1
InChIInChI=1S/C19H13ClF3N3O2/c20-17-7-14(4-3-13(17)9-25)26-10-16(28-18(26)19(21,22)23)11-27-15-5-1-12(8-24)2-6-15/h1-7,16,18H,10-11H2/t16-,18-/m0/s1
InChIKeyJITVYWNQOJWPCE-WMZOPIPTSA-N
XLogP4.26
TPSA69.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R,5R)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600419
2-(trifluoromethyl)-4-[2-(trifluoromethyl)-5-[[4-(trifluoromethyl)phenoxy]methyl]-1,3-oxazolidin-3-yl]benzonitrile
CID 126600161
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381
4-[(2R,5S)-5-(phenoxymethyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600563
4-[[3-(3-methyl-4-nitrophenyl)-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]benzonitrile
CID 126600634
4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-fluorobenzonitrile
CID 126600284
4-[(2R,5S)-5-[(4-cyanophenyl)methoxymethyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600407
[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]methylcarbamic acid
CID 126600638
4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-3-nitrobenzonitrile
CID 126600439
phenyl N-[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]phenyl]carbamate
CID 140774850
[2-[4-[[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]anilino]-2-oxoethyl]carbamic acid
CID 126600262
[4-[[3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidin-5-yl]methoxy]-2-methylphenyl] carbamate
CID 151145043

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile (CID 126600329) is 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile is N#Cc1ccc(OC[C@@H]2CN(c3ccc(C#N)c(Cl)c3)[C@H](C(F)(F)F)O2)cc1.
What is the InChIKey of 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
The InChIKey is JITVYWNQOJWPCE-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c20-17-7-14(4-3-13(17)9-25)26-10-16(28-18(26)19(21,22)23)11-27-15-5-1-12(8-24)2-6-15/h1-7,16,18H,10-11H2/t16-,18-/m0/s1.
What are the key properties of 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile?
2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile has a molecular weight of 407.78 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2S,5S)-5-[(4-cyanophenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]benzonitrile is sourced from PubChem (CID 126600329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).