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

C21H22F3NO2 — CID 58255207

IUPAC(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC=C(C)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H22F3NO2/c1-14(2)17-6-4-16(5-7-17)11-18(26)10-15(3)20-9-8-19(12-25-20)27-13-21(22,23)24/h4-9,12,15H,1,10-11,13H2,2-3H3/t15-/m0/s1
InChIKeyLJYOWZMLVYJMRP-HNNXBMFYSA-N
MW377.41 g/mol
LogP5.36
Rot. Bonds8

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

(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255207) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is (4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255207
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Name(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC=C(C)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1
InChIInChI=1S/C21H22F3NO2/c1-14(2)17-6-4-16(5-7-17)11-18(26)10-15(3)20-9-8-19(12-25-20)27-13-21(22,23)24/h4-9,12,15H,1,10-11,13H2,2-3H3/t15-/m0/s1
InChIKeyLJYOWZMLVYJMRP-HNNXBMFYSA-N
XLogP5.36
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255207) is (4S)-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-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C=C(C)c1ccc(CC(=O)C[C@H](C)c2ccc(OCC(F)(F)F)cn2)cc1.
What is the InChIKey of (4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is LJYOWZMLVYJMRP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-14(2)17-6-4-16(5-7-17)11-18(26)10-15(3)20-9-8-19(12-25-20)27-13-21(22,23)24/h4-9,12,15H,1,10-11,13H2,2-3H3/t15-/m0/s1.
What are the key properties of (4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 377.41 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-prop-1-en-2-ylphenyl)-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).