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

C24H21F5N2O3 — CID 58255324

IUPAC(4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESO=C(Cc1ccc(-c2ccc(F)c(F)c2)nc1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H21F5N2O3/c25-20-4-2-16(11-21(20)26)22-5-1-15(12-30-22)9-18(33)10-17(7-8-32)23-6-3-19(13-31-23)34-14-24(27,28)29/h1-6,11-13,17,32H,7-10,14H2/t17-/m0/s1
InChIKeyWUBYFTQBQUJUAZ-KRWDZBQOSA-N
MW480.43 g/mol
LogP5.03
Rot. Bonds10

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

(4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (PubChem CID 58255324) has the molecular formula C24H21F5N2O3 and a molecular weight of 480.43 g/mol. Its IUPAC name is (4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.

Molecular Properties

Compound Name(4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
PubChem CID58255324
Molecular FormulaC24H21F5N2O3
Molecular Weight480.43 g/mol
Exact Mass480.15
IUPAC Name(4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESO=C(Cc1ccc(-c2ccc(F)c(F)c2)nc1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H21F5N2O3/c25-20-4-2-16(11-21(20)26)22-5-1-15(12-30-22)9-18(33)10-17(7-8-32)23-6-3-19(13-31-23)34-14-24(27,28)29/h1-6,11-13,17,32H,7-10,14H2/t17-/m0/s1
InChIKeyWUBYFTQBQUJUAZ-KRWDZBQOSA-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-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The IUPAC name of (4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (CID 58255324) is (4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.
What is the SMILES notation for (4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The canonical SMILES for (4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is O=C(Cc1ccc(-c2ccc(F)c(F)c2)nc1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The InChIKey is WUBYFTQBQUJUAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H21F5N2O3/c25-20-4-2-16(11-21(20)26)22-5-1-15(12-30-22)9-18(33)10-17(7-8-32)23-6-3-19(13-31-23)34-14-24(27,28)29/h1-6,11-13,17,32H,7-10,14H2/t17-/m0/s1.
What are the key properties of (4S)-1-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
(4S)-1-[6-(3,4-difluorophenyl)-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-[6-(3,4-difluorophenyl)-3-pyridinyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is sourced from PubChem (CID 58255324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).