(5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one

C40H34FN3O2 — CID 58045534

IUPAC(5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2ccc(-c3ccc(Cc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C40H34FN3O2/c1-2-36-27-44(39(45)46-36)35-22-23-37(38(41)25-35)30-20-18-29(19-21-30)24-34-26-43(28-42-34)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,25-26,28,36H,2,24,27H2,1H3/t36-/m0/s1
InChIKeyOODIKDOJWMTANP-BHVANESWSA-N
MW607.73 g/mol
LogP8.86
Rot. Bonds9

About (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one

(5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 58045534) has the molecular formula C40H34FN3O2 and a molecular weight of 607.73 g/mol. Its IUPAC name is (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID58045534
Molecular FormulaC40H34FN3O2
Molecular Weight607.73 g/mol
Exact Mass607.26
IUPAC Name(5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one
SMILESCC[C@H]1CN(c2ccc(-c3ccc(Cc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C40H34FN3O2/c1-2-36-27-44(39(45)46-36)35-22-23-37(38(41)25-35)30-20-18-29(19-21-30)24-34-26-43(28-42-34)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,25-26,28,36H,2,24,27H2,1H3/t36-/m0/s1
InChIKeyOODIKDOJWMTANP-BHVANESWSA-N
XLogP8.86
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.73
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(5S)-5-ethyl-3-[4-(4-ethylphenyl)-3-fluorophenyl]-1,3-oxazolidin-2-one
CID 59264706
(5S)-5-ethyl-3-[3-fluoro-4-[4-(methylsulfonylmethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
CID 157350922
(5S)-3-[4-[4-(azidomethyl)phenyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 58045372
4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]benzamide
CID 158273364
4-[4-(5-ethyl-2-oxo-1,3-oxazolidin-3-yl)-2-fluorophenyl]-N,N-dimethylbenzenesulfonamide
CID 158139593
(5S)-5-ethyl-3-[3-fluoro-4-[4-[(2H-triazol-4-ylmethylamino)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one;[4-[4-[(5S)-5-ethyl-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]phenyl]methyl-(2H-triazol-4-ylmethyl)azanium;chloride
CID 158523291
(5S)-5-ethyl-3-[3-fluoro-4-(3-nitrophenyl)phenyl]-1,3-oxazolidin-2-one
CID 157350921
(5S)-5-ethyl-3-[3-fluoro-4-[2-(1-methylpyrazol-3-yl)-1,3-dihydroisoindol-5-yl]phenyl]-1,3-oxazolidin-2-one
CID 90363165
(5S)-3-[3-fluoro-4-(1-methyl-6-oxo-3-pyridinyl)phenyl]-5-(2-hydroxyethyl)-1,3-oxazolidin-2-one
CID 166997316
N-[[(5S)-3-[3-fluoro-4-[4-(4-pyridin-2-ylbutyl)phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 58045416
(5S)-3-[4-[5-(azidomethyl)-2-pyridinyl]-3-fluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 58045457
5-ethyl-3-(3-fluoro-4-pyrazolo[1,5-b]pyridazin-3-ylphenyl)-1,3-oxazolidin-2-one
CID 160984444

Frequently Asked Questions

What is the IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one (CID 58045534) is (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one is CC[C@H]1CN(c2ccc(-c3ccc(Cc4cn(C(c5ccccc5)(c5ccccc5)c5ccccc5)cn4)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is OODIKDOJWMTANP-BHVANESWSA-N. The full InChI is InChI=1S/C40H34FN3O2/c1-2-36-27-44(39(45)46-36)35-22-23-37(38(41)25-35)30-20-18-29(19-21-30)24-34-26-43(28-42-34)40(31-12-6-3-7-13-31,32-14-8-4-9-15-32)33-16-10-5-11-17-33/h3-23,25-26,28,36H,2,24,27H2,1H3/t36-/m0/s1.
What are the key properties of (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one?
(5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 607.73 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-ethyl-3-[3-fluoro-4-[4-[(1-tritylimidazol-4-yl)methyl]phenyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58045534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).