2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile

C33H28F3N3O4 — CID 156768628

IUPAC2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(CN3CCOC3=O)c(OCc3ccccc3C#N)c2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H28F3N3O4/c1-22-25(7-4-8-30(22)23-10-13-29(14-11-23)43-33(34,35)36)19-38-28-12-9-26(20-39-15-16-41-32(39)40)31(17-28)42-21-27-6-3-2-5-24(27)18-37/h2-14,17,38H,15-16,19-21H2,1H3
InChIKeyNWOZSHJVRQXISF-UHFFFAOYSA-N
MW587.60 g/mol
LogP7.58
Rot. Bonds10

About 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile

2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile (PubChem CID 156768628) has the molecular formula C33H28F3N3O4 and a molecular weight of 587.60 g/mol. Its IUPAC name is 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile
PubChem CID156768628
Molecular FormulaC33H28F3N3O4
Molecular Weight587.60 g/mol
Exact Mass587.20
IUPAC Name2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile
SMILESCc1c(CNc2ccc(CN3CCOC3=O)c(OCc3ccccc3C#N)c2)cccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C33H28F3N3O4/c1-22-25(7-4-8-30(22)23-10-13-29(14-11-23)43-33(34,35)36)19-38-28-12-9-26(20-39-15-16-41-32(39)40)31(17-28)42-21-27-6-3-2-5-24(27)18-37/h2-14,17,38H,15-16,19-21H2,1H3
InChIKeyNWOZSHJVRQXISF-UHFFFAOYSA-N
XLogP7.58
TPSA83.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.60
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile (CID 156768628) is 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile is Cc1c(CNc2ccc(CN3CCOC3=O)c(OCc3ccccc3C#N)c2)cccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile?
The InChIKey is NWOZSHJVRQXISF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3N3O4/c1-22-25(7-4-8-30(22)23-10-13-29(14-11-23)43-33(34,35)36)19-38-28-12-9-26(20-39-15-16-41-32(39)40)31(17-28)42-21-27-6-3-2-5-24(27)18-37/h2-14,17,38H,15-16,19-21H2,1H3.
What are the key properties of 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile?
2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 587.60 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[2-methyl-3-[4-(trifluoromethoxy)phenyl]phenyl]methylamino]-2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 156768628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).