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

C22H24F3NO2 — CID 58255223

IUPAC(4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C2(C)CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H24F3NO2/c1-15(20-8-7-19(13-26-20)28-14-22(23,24)25)11-18(27)12-16-3-5-17(6-4-16)21(2)9-10-21/h3-8,13,15H,9-12,14H2,1-2H3/t15-/m0/s1
InChIKeyWAIDQUDFOYFVGR-HNNXBMFYSA-N
MW391.43 g/mol
LogP5.38
Rot. Bonds8

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

(4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255223) has the molecular formula C22H24F3NO2 and a molecular weight of 391.43 g/mol. Its IUPAC name is (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255223
Molecular FormulaC22H24F3NO2
Molecular Weight391.43 g/mol
Exact Mass391.18
IUPAC Name(4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C2(C)CC2)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C22H24F3NO2/c1-15(20-8-7-19(13-26-20)28-14-22(23,24)25)11-18(27)12-16-3-5-17(6-4-16)21(2)9-10-21/h3-8,13,15H,9-12,14H2,1-2H3/t15-/m0/s1
InChIKeyWAIDQUDFOYFVGR-HNNXBMFYSA-N
XLogP5.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.43
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one (CID 58255223) is (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(C2(C)CC2)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is WAIDQUDFOYFVGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24F3NO2/c1-15(20-8-7-19(13-26-20)28-14-22(23,24)25)11-18(27)12-16-3-5-17(6-4-16)21(2)9-10-21/h3-8,13,15H,9-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 391.43 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[4-(1-methylcyclopropyl)phenyl]-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).