(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H28F7NO4 — CID 24970058

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc2c(cc1CN1C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]1C)COC2
InChIInChI=1S/C31H28F7NO4/c1-15(2)23-10-25(27(41-4)11-26(23)32)24-8-20-14-42-13-19(20)5-18(24)12-39-16(3)28(43-29(39)40)17-6-21(30(33,34)35)9-22(7-17)31(36,37)38/h5-11,15-16,28H,12-14H2,1-4H3/t16-,28-/m0/s1
InChIKeyRUECJNDEMMPSTR-OLRZCDJHSA-N
MW611.55 g/mol
LogP8.77
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24970058) has the molecular formula C31H28F7NO4 and a molecular weight of 611.55 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24970058
Molecular FormulaC31H28F7NO4
Molecular Weight611.55 g/mol
Exact Mass611.19
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1cc2c(cc1CN1C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]1C)COC2
InChIInChI=1S/C31H28F7NO4/c1-15(2)23-10-25(27(41-4)11-26(23)32)24-8-20-14-42-13-19(20)5-18(24)12-39-16(3)28(43-29(39)40)17-6-21(30(33,34)35)9-22(7-17)31(36,37)38/h5-11,15-16,28H,12-14H2,1-4H3/t16-,28-/m0/s1
InChIKeyRUECJNDEMMPSTR-OLRZCDJHSA-N
XLogP8.77
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.55
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24970058) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1cc2c(cc1CN1C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]1C)COC2.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is RUECJNDEMMPSTR-OLRZCDJHSA-N. The full InChI is InChI=1S/C31H28F7NO4/c1-15(2)23-10-25(27(41-4)11-26(23)32)24-8-20-14-42-13-19(20)5-18(24)12-39-16(3)28(43-29(39)40)17-6-21(30(33,34)35)9-22(7-17)31(36,37)38/h5-11,15-16,28H,12-14H2,1-4H3/t16-,28-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 611.55 g/mol, XLogP of 8.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydro-2-benzofuran-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24970058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).