(4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one

C23H23F3N2O4 — CID 58255206

IUPAC(4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESCc1ncoc1-c1ccc(CC(=O)C[C@H](CCO)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-15-22(32-14-28-15)17-4-2-16(3-5-17)10-19(30)11-18(8-9-29)21-7-6-20(12-27-21)31-13-23(24,25)26/h2-7,12,14,18,29H,8-11,13H2,1H3/t18-/m0/s1
InChIKeyNVKCVORHPBRQAA-SFHVURJKSA-N
MW448.44 g/mol
LogP4.65
Rot. Bonds10

About (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one

(4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (PubChem CID 58255206) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.

Molecular Properties

Compound Name(4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
PubChem CID58255206
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name(4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESCc1ncoc1-c1ccc(CC(=O)C[C@H](CCO)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C23H23F3N2O4/c1-15-22(32-14-28-15)17-4-2-16(3-5-17)10-19(30)11-18(8-9-29)21-7-6-20(12-27-21)31-13-23(24,25)26/h2-7,12,14,18,29H,8-11,13H2,1H3/t18-/m0/s1
InChIKeyNVKCVORHPBRQAA-SFHVURJKSA-N
XLogP4.65
TPSA85.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The IUPAC name of (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (CID 58255206) is (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.
What is the SMILES notation for (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The canonical SMILES for (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is Cc1ncoc1-c1ccc(CC(=O)C[C@H](CCO)c2ccc(OCC(F)(F)F)cn2)cc1.
What is the InChIKey of (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The InChIKey is NVKCVORHPBRQAA-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-15-22(32-14-28-15)17-4-2-16(3-5-17)10-19(30)11-18(8-9-29)21-7-6-20(12-27-21)31-13-23(24,25)26/h2-7,12,14,18,29H,8-11,13H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
(4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one has a molecular weight of 448.44 g/mol, XLogP of 4.65, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-hydroxy-1-[4-(4-methyl-1,3-oxazol-5-yl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is sourced from PubChem (CID 58255206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).