4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile

C28H25F4N3O3 — CID 73061324

IUPAC4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2ccnc(C#N)c2)C1C
InChIInChI=1S/C28H25F4N3O3/c1-15(2)22-11-23(25(37-4)12-24(22)29)21-6-5-19(28(30,31)32)9-18(21)14-35-16(3)26(38-27(35)36)17-7-8-34-20(10-17)13-33/h5-12,15-16,26H,14H2,1-4H3
InChIKeyKPEXLXZTTFQMEO-UHFFFAOYSA-N
MW527.52 g/mol
LogP6.99
Rot. Bonds6

About 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile

4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile (PubChem CID 73061324) has the molecular formula C28H25F4N3O3 and a molecular weight of 527.52 g/mol. Its IUPAC name is 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile
PubChem CID73061324
Molecular FormulaC28H25F4N3O3
Molecular Weight527.52 g/mol
Exact Mass527.18
IUPAC Name4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2ccnc(C#N)c2)C1C
InChIInChI=1S/C28H25F4N3O3/c1-15(2)22-11-23(25(37-4)12-24(22)29)21-6-5-19(28(30,31)32)9-18(21)14-35-16(3)26(38-27(35)36)17-7-8-34-20(10-17)13-33/h5-12,15-16,26H,14H2,1-4H3
InChIKeyKPEXLXZTTFQMEO-UHFFFAOYSA-N
XLogP6.99
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.52
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile (CID 73061324) is 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2ccnc(C#N)c2)C1C.
What is the InChIKey of 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile?
The InChIKey is KPEXLXZTTFQMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F4N3O3/c1-15(2)22-11-23(25(37-4)12-24(22)29)21-6-5-19(28(30,31)32)9-18(21)14-35-16(3)26(38-27(35)36)17-7-8-34-20(10-17)13-33/h5-12,15-16,26H,14H2,1-4H3.
What are the key properties of 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile?
4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile has a molecular weight of 527.52 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-2-oxo-1,3-oxazolidin-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 73061324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).