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

C28H24ClF7N2O3 — CID 24969552

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H24ClF7N2O3/c1-13(2)19-10-20(23(40-4)11-21(19)30)18-5-6-24(29)37-22(18)12-38-14(3)25(41-26(38)39)15-7-16(27(31,32)33)9-17(8-15)28(34,35)36/h5-11,13-14,25H,12H2,1-4H3/t14-,25-/m0/s1
InChIKeyMBRXMHKWAGXWGV-SXBQZSJRSA-N
MW604.95 g/mol
LogP8.79
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 24969552) has the molecular formula C28H24ClF7N2O3 and a molecular weight of 604.95 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID24969552
Molecular FormulaC28H24ClF7N2O3
Molecular Weight604.95 g/mol
Exact Mass604.14
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C28H24ClF7N2O3/c1-13(2)19-10-20(23(40-4)11-21(19)30)18-5-6-24(29)37-22(18)12-38-14(3)25(41-26(38)39)15-7-16(27(31,32)33)9-17(8-15)28(34,35)36/h5-11,13-14,25H,12H2,1-4H3/t14-,25-/m0/s1
InChIKeyMBRXMHKWAGXWGV-SXBQZSJRSA-N
XLogP8.79
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.95
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 24969552) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(Cl)nc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is MBRXMHKWAGXWGV-SXBQZSJRSA-N. The full InChI is InChI=1S/C28H24ClF7N2O3/c1-13(2)19-10-20(23(40-4)11-21(19)30)18-5-6-24(29)37-22(18)12-38-14(3)25(41-26(38)39)15-7-16(27(31,32)33)9-17(8-15)28(34,35)36/h5-11,13-14,25H,12H2,1-4H3/t14-,25-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 604.95 g/mol, XLogP of 8.79, 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-chloro-3-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 24969552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).