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

C25H21F6NO3 — CID 58255294

IUPAC(4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESO=C(Cc1ccc(-c2ccc(F)c(F)c2)c(F)c1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C25H21F6NO3/c26-21-5-2-16(12-23(21)28)20-4-1-15(10-22(20)27)9-18(34)11-17(7-8-33)24-6-3-19(13-32-24)35-14-25(29,30)31/h1-6,10,12-13,17,33H,7-9,11,14H2/t17-/m0/s1
InChIKeyUOKHJFRGLYZXFF-KRWDZBQOSA-N
MW497.44 g/mol
LogP5.77
Rot. Bonds10

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

(4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (PubChem CID 58255294) has the molecular formula C25H21F6NO3 and a molecular weight of 497.44 g/mol. Its IUPAC name is (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
PubChem CID58255294
Molecular FormulaC25H21F6NO3
Molecular Weight497.44 g/mol
Exact Mass497.14
IUPAC Name(4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one
SMILESO=C(Cc1ccc(-c2ccc(F)c(F)c2)c(F)c1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C25H21F6NO3/c26-21-5-2-16(12-23(21)28)20-4-1-15(10-22(20)27)9-18(34)11-17(7-8-33)24-6-3-19(13-32-24)35-14-25(29,30)31/h1-6,10,12-13,17,33H,7-9,11,14H2/t17-/m0/s1
InChIKeyUOKHJFRGLYZXFF-KRWDZBQOSA-N
XLogP5.77
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.44
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The IUPAC name of (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one (CID 58255294) is (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one.
What is the SMILES notation for (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The canonical SMILES for (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is O=C(Cc1ccc(-c2ccc(F)c(F)c2)c(F)c1)C[C@H](CCO)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
The InChIKey is UOKHJFRGLYZXFF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H21F6NO3/c26-21-5-2-16(12-23(21)28)20-4-1-15(10-22(20)27)9-18(34)11-17(7-8-33)24-6-3-19(13-32-24)35-14-25(29,30)31/h1-6,10,12-13,17,33H,7-9,11,14H2/t17-/m0/s1.
What are the key properties of (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one?
(4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one has a molecular weight of 497.44 g/mol, XLogP of 5.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(3,4-difluorophenyl)-3-fluorophenyl]-6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]hexan-2-one is sourced from PubChem (CID 58255294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).