(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one

C27H25F3N2O4 — CID 58354319

IUPAC(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](OCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C27H25F3N2O4/c1-17(24(33)32-23(20-7-5-4-6-8-20)26(2,3)36-25(32)34)35-16-18-9-11-19(12-10-18)22-14-13-21(15-31-22)27(28,29)30/h4-15,17,23H,16H2,1-3H3/t17-,23-/m0/s1
InChIKeySEZYMLSAHCOKEA-SBUREZEXSA-N
MW498.50 g/mol
LogP6.17
Rot. Bonds6

About (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one (PubChem CID 58354319) has the molecular formula C27H25F3N2O4 and a molecular weight of 498.50 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one
PubChem CID58354319
Molecular FormulaC27H25F3N2O4
Molecular Weight498.50 g/mol
Exact Mass498.18
IUPAC Name(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one
SMILESC[C@H](OCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C27H25F3N2O4/c1-17(24(33)32-23(20-7-5-4-6-8-20)26(2,3)36-25(32)34)35-16-18-9-11-19(12-10-18)22-14-13-21(15-31-22)27(28,29)30/h4-15,17,23H,16H2,1-3H3/t17-,23-/m0/s1
InChIKeySEZYMLSAHCOKEA-SBUREZEXSA-N
XLogP6.17
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.50
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one (CID 58354319) is (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one is C[C@H](OCc1ccc(-c2ccc(C(F)(F)F)cn2)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
The InChIKey is SEZYMLSAHCOKEA-SBUREZEXSA-N. The full InChI is InChI=1S/C27H25F3N2O4/c1-17(24(33)32-23(20-7-5-4-6-8-20)26(2,3)36-25(32)34)35-16-18-9-11-19(12-10-18)22-14-13-21(15-31-22)27(28,29)30/h4-15,17,23H,16H2,1-3H3/t17-,23-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one has a molecular weight of 498.50 g/mol, XLogP of 6.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-phenyl-3-[(2S)-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58354319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).