5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

C26H18F3N3O3 — CID 54766093

IUPAC5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@H]4COC(=O)N4)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)23-10-9-21(12-16(23)13-30)35-20-7-5-19(6-8-20)32-14-17(11-18-15-34-25(33)31-18)22-3-1-2-4-24(22)32/h1-10,12,14,18H,11,15H2,(H,31,33)/t18-/m0/s1
InChIKeyVXMYISQRGHJRAV-SFHVURJKSA-N
MW477.44 g/mol
LogP5.96
Rot. Bonds5

About 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile

5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (PubChem CID 54766093) has the molecular formula C26H18F3N3O3 and a molecular weight of 477.44 g/mol. Its IUPAC name is 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
PubChem CID54766093
Molecular FormulaC26H18F3N3O3
Molecular Weight477.44 g/mol
Exact Mass477.13
IUPAC Name5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(Oc2ccc(-n3cc(C[C@H]4COC(=O)N4)c4ccccc43)cc2)ccc1C(F)(F)F
InChIInChI=1S/C26H18F3N3O3/c27-26(28,29)23-10-9-21(12-16(23)13-30)35-20-7-5-19(6-8-20)32-14-17(11-18-15-34-25(33)31-18)22-3-1-2-4-24(22)32/h1-10,12,14,18H,11,15H2,(H,31,33)/t18-/m0/s1
InChIKeyVXMYISQRGHJRAV-SFHVURJKSA-N
XLogP5.96
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile (CID 54766093) is 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is N#Cc1cc(Oc2ccc(-n3cc(C[C@H]4COC(=O)N4)c4ccccc43)cc2)ccc1C(F)(F)F.
What is the InChIKey of 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
The InChIKey is VXMYISQRGHJRAV-SFHVURJKSA-N. The full InChI is InChI=1S/C26H18F3N3O3/c27-26(28,29)23-10-9-21(12-16(23)13-30)35-20-7-5-19(6-8-20)32-14-17(11-18-15-34-25(33)31-18)22-3-1-2-4-24(22)32/h1-10,12,14,18H,11,15H2,(H,31,33)/t18-/m0/s1.
What are the key properties of 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile?
5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile has a molecular weight of 477.44 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[[(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl]indol-1-yl]phenoxy]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54766093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).