(4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one

C21H26FNO2 — CID 58255193

IUPAC(4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C(C)(C)C)cc1)c1ccc(OCF)cn1
InChIInChI=1S/C21H26FNO2/c1-15(20-10-9-19(13-23-20)25-14-22)11-18(24)12-16-5-7-17(8-6-16)21(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3/t15-/m0/s1
InChIKeyWNTJJDUIZDQDKW-HNNXBMFYSA-N
MW343.44 g/mol
LogP4.99
Rot. Bonds7

About (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one

(4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one (PubChem CID 58255193) has the molecular formula C21H26FNO2 and a molecular weight of 343.44 g/mol. Its IUPAC name is (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one
PubChem CID58255193
Molecular FormulaC21H26FNO2
Molecular Weight343.44 g/mol
Exact Mass343.19
IUPAC Name(4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one
SMILESC[C@@H](CC(=O)Cc1ccc(C(C)(C)C)cc1)c1ccc(OCF)cn1
InChIInChI=1S/C21H26FNO2/c1-15(20-10-9-19(13-23-20)25-14-22)11-18(24)12-16-5-7-17(8-6-16)21(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3/t15-/m0/s1
InChIKeyWNTJJDUIZDQDKW-HNNXBMFYSA-N
XLogP4.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one?
The IUPAC name of (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one (CID 58255193) is (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one is C[C@@H](CC(=O)Cc1ccc(C(C)(C)C)cc1)c1ccc(OCF)cn1.
What is the InChIKey of (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one?
The InChIKey is WNTJJDUIZDQDKW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H26FNO2/c1-15(20-10-9-19(13-23-20)25-14-22)11-18(24)12-16-5-7-17(8-6-16)21(2,3)4/h5-10,13,15H,11-12,14H2,1-4H3/t15-/m0/s1.
What are the key properties of (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one?
(4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one has a molecular weight of 343.44 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(4-tert-butylphenyl)-4-[5-(fluoromethoxy)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 58255193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).