(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C25H25ClF3NO4 — CID 118366823

IUPAC(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C25H25ClF3NO4/c26-19-8-6-16(7-9-19)21(18-10-11-33-20(12-18)14-25(27,28)29)13-23(31)30-22(15-34-24(30)32)17-4-2-1-3-5-17/h1-9,18,20-22H,10-15H2/t18?,20?,21-,22-/m0/s1
InChIKeyLGLQTZRLLUWFSA-QJWFJBDNSA-N
MW495.93 g/mol
LogP6.28
Rot. Bonds6

About (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 118366823) has the molecular formula C25H25ClF3NO4 and a molecular weight of 495.93 g/mol. Its IUPAC name is (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID118366823
Molecular FormulaC25H25ClF3NO4
Molecular Weight495.93 g/mol
Exact Mass495.14
IUPAC Name(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C(C[C@@H](c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C25H25ClF3NO4/c26-19-8-6-16(7-9-19)21(18-10-11-33-20(12-18)14-25(27,28)29)13-23(31)30-22(15-34-24(30)32)17-4-2-1-3-5-17/h1-9,18,20-22H,10-15H2/t18?,20?,21-,22-/m0/s1
InChIKeyLGLQTZRLLUWFSA-QJWFJBDNSA-N
XLogP6.28
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.93
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 118366823) is (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is O=C(C[C@@H](c1ccc(Cl)cc1)C1CCOC(CC(F)(F)F)C1)N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is LGLQTZRLLUWFSA-QJWFJBDNSA-N. The full InChI is InChI=1S/C25H25ClF3NO4/c26-19-8-6-16(7-9-19)21(18-10-11-33-20(12-18)14-25(27,28)29)13-23(31)30-22(15-34-24(30)32)17-4-2-1-3-5-17/h1-9,18,20-22H,10-15H2/t18?,20?,21-,22-/m0/s1.
What are the key properties of (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 495.93 g/mol, XLogP of 6.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[(3R)-3-(4-chlorophenyl)-3-[2-(2,2,2-trifluoroethyl)oxan-4-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118366823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).