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

C24H20F5NO3 — CID 58255192

IUPAC(4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESO=C(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C[C@H](CO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H20F5NO3/c25-21-7-5-17(11-22(21)26)16-3-1-15(2-4-16)9-19(32)10-18(13-31)23-8-6-20(12-30-23)33-14-24(27,28)29/h1-8,11-12,18,31H,9-10,13-14H2/t18-/m1/s1
InChIKeyKFRDQZBGMFJWRZ-GOSISDBHSA-N
MW465.42 g/mol
LogP5.25
Rot. Bonds9

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

(4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255192) has the molecular formula C24H20F5NO3 and a molecular weight of 465.42 g/mol. Its IUPAC name is (4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255192
Molecular FormulaC24H20F5NO3
Molecular Weight465.42 g/mol
Exact Mass465.14
IUPAC Name(4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESO=C(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C[C@H](CO)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C24H20F5NO3/c25-21-7-5-17(11-22(21)26)16-3-1-15(2-4-16)9-19(32)10-18(13-31)23-8-6-20(12-30-23)33-14-24(27,28)29/h1-8,11-12,18,31H,9-10,13-14H2/t18-/m1/s1
InChIKeyKFRDQZBGMFJWRZ-GOSISDBHSA-N
XLogP5.25
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.42
LogP ≤ 55.25
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)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255192) is (4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is O=C(Cc1ccc(-c2ccc(F)c(F)c2)cc1)C[C@H](CO)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is KFRDQZBGMFJWRZ-GOSISDBHSA-N. The full InChI is InChI=1S/C24H20F5NO3/c25-21-7-5-17(11-22(21)26)16-3-1-15(2-4-16)9-19(32)10-18(13-31)23-8-6-20(12-30-23)33-14-24(27,28)29/h1-8,11-12,18,31H,9-10,13-14H2/t18-/m1/s1.
What are the key properties of (4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[4-(3,4-difluorophenyl)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 465.42 g/mol, XLogP of 5.25, 9 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)phenyl]-5-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).