(4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one

C24H21F5N2O3 — CID 58255178

IUPAC(4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESO=C(Cc1cnc(-c2cccc(F)c2)c(F)c1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H21F5N2O3/c25-18-3-1-2-17(10-18)23-21(26)9-15(12-31-23)8-19(33)11-16(6-7-32)22-5-4-20(13-30-22)34-14-24(27,28)29/h1-5,9-10,12-13,16,32H,6-8,11,14H2/t16-/m0/s1
InChIKeyBVDCOEZRKZBBNG-INIZCTEOSA-N
MW480.43 g/mol
LogP5.03
Rot. Bonds10

About (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one

(4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (PubChem CID 58255178) has the molecular formula C24H21F5N2O3 and a molecular weight of 480.43 g/mol. Its IUPAC name is (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.

Molecular Properties

Compound Name(4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
PubChem CID58255178
Molecular FormulaC24H21F5N2O3
Molecular Weight480.43 g/mol
Exact Mass480.15
IUPAC Name(4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESO=C(Cc1cnc(-c2cccc(F)c2)c(F)c1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H21F5N2O3/c25-18-3-1-2-17(10-18)23-21(26)9-15(12-31-23)8-19(33)11-16(6-7-32)22-5-4-20(13-30-22)34-14-24(27,28)29/h1-5,9-10,12-13,16,32H,6-8,11,14H2/t16-/m0/s1
InChIKeyBVDCOEZRKZBBNG-INIZCTEOSA-N
XLogP5.03
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.43
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The IUPAC name of (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (CID 58255178) is (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.
What is the SMILES notation for (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The canonical SMILES for (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is O=C(Cc1cnc(-c2cccc(F)c2)c(F)c1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The InChIKey is BVDCOEZRKZBBNG-INIZCTEOSA-N. The full InChI is InChI=1S/C24H21F5N2O3/c25-18-3-1-2-17(10-18)23-21(26)9-15(12-31-23)8-19(33)11-16(6-7-32)22-5-4-20(13-30-22)34-14-24(27,28)29/h1-5,9-10,12-13,16,32H,6-8,11,14H2/t16-/m0/s1.
What are the key properties of (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
(4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one has a molecular weight of 480.43 g/mol, XLogP of 5.03, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[5-fluoro-6-(3-fluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is sourced from PubChem (CID 58255178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).