(4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one

C23H18F3NO3 — CID 70958507

IUPAC(4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(-c3ccccc3C(F)(F)F)c2)c1
InChIInChI=1S/C23H18F3NO3/c1-29-17-9-5-8-16(13-17)21-20(27-22(28)30-21)15-7-4-6-14(12-15)18-10-2-3-11-19(18)23(24,25)26/h2-13,20-21H,1H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyMLVUUZADNAXMRV-NHCUHLMSSA-N
MW413.40 g/mol
LogP5.90
Rot. Bonds4

About (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one

(4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 70958507) has the molecular formula C23H18F3NO3 and a molecular weight of 413.40 g/mol. Its IUPAC name is (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID70958507
Molecular FormulaC23H18F3NO3
Molecular Weight413.40 g/mol
Exact Mass413.12
IUPAC Name(4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one
SMILESCOc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(-c3ccccc3C(F)(F)F)c2)c1
InChIInChI=1S/C23H18F3NO3/c1-29-17-9-5-8-16(13-17)21-20(27-22(28)30-21)15-7-4-6-14(12-15)18-10-2-3-11-19(18)23(24,25)26/h2-13,20-21H,1H3,(H,27,28)/t20-,21-/m1/s1
InChIKeyMLVUUZADNAXMRV-NHCUHLMSSA-N
XLogP5.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one (CID 70958507) is (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one is COc1cccc([C@H]2OC(=O)N[C@@H]2c2cccc(-c3ccccc3C(F)(F)F)c2)c1.
What is the InChIKey of (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is MLVUUZADNAXMRV-NHCUHLMSSA-N. The full InChI is InChI=1S/C23H18F3NO3/c1-29-17-9-5-8-16(13-17)21-20(27-22(28)30-21)15-7-4-6-14(12-15)18-10-2-3-11-19(18)23(24,25)26/h2-13,20-21H,1H3,(H,27,28)/t20-,21-/m1/s1.
What are the key properties of (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one?
(4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 413.40 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-(3-methoxyphenyl)-4-[3-[2-(trifluoromethyl)phenyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 70958507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).