(4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

C21H20F5NO2 — CID 58255235

IUPAC(4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC=C(C)c1ccc(C(F)(F)C(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H20F5NO2/c1-13(2)15-4-6-16(7-5-15)21(25,26)19(28)10-14(3)18-9-8-17(11-27-18)29-12-20(22,23)24/h4-9,11,14H,1,10,12H2,2-3H3/t14-/m0/s1
InChIKeyYRCCTICSIQDCRJ-AWEZNQCLSA-N
MW413.39 g/mol
LogP5.91
Rot. Bonds8

About (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one

(4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255235) has the molecular formula C21H20F5NO2 and a molecular weight of 413.39 g/mol. Its IUPAC name is (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255235
Molecular FormulaC21H20F5NO2
Molecular Weight413.39 g/mol
Exact Mass413.14
IUPAC Name(4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC=C(C)c1ccc(C(F)(F)C(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H20F5NO2/c1-13(2)15-4-6-16(7-5-15)21(25,26)19(28)10-14(3)18-9-8-17(11-27-18)29-12-20(22,23)24/h4-9,11,14H,1,10,12H2,2-3H3/t14-/m0/s1
InChIKeyYRCCTICSIQDCRJ-AWEZNQCLSA-N
XLogP5.91
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.39
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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US10155760, Example 119
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US10155760, Example 65
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Frequently Asked Questions

What is the IUPAC name of (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255235) is (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C=C(C)c1ccc(C(F)(F)C(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.
What is the InChIKey of (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is YRCCTICSIQDCRJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H20F5NO2/c1-13(2)15-4-6-16(7-5-15)21(25,26)19(28)10-14(3)18-9-8-17(11-27-18)29-12-20(22,23)24/h4-9,11,14H,1,10,12H2,2-3H3/t14-/m0/s1.
What are the key properties of (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 413.39 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1,1-difluoro-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).