(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one

C20H19F6NO2 — CID 149099774

IUPAC(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
SMILESCOC(C)(C)C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C20H19F6NO2/c1-18(2,29-3)16(28)11-14(12-6-8-13(9-7-12)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-10,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyQUKFRYUIMBGXTB-AWEZNQCLSA-N
MW419.37 g/mol
LogP5.64
Rot. Bonds6

About (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one

(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one (PubChem CID 149099774) has the molecular formula C20H19F6NO2 and a molecular weight of 419.37 g/mol. Its IUPAC name is (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one.

Molecular Properties

Compound Name(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
PubChem CID149099774
Molecular FormulaC20H19F6NO2
Molecular Weight419.37 g/mol
Exact Mass419.13
IUPAC Name(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one
SMILESCOC(C)(C)C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F
InChIInChI=1S/C20H19F6NO2/c1-18(2,29-3)16(28)11-14(12-6-8-13(9-7-12)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-10,14H,11H2,1-3H3/t14-/m0/s1
InChIKeyQUKFRYUIMBGXTB-AWEZNQCLSA-N
XLogP5.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
The IUPAC name of (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one (CID 149099774) is (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one.
What is the SMILES notation for (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
The canonical SMILES for (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one is COC(C)(C)C(=O)C[C@@H](c1ccc(C(F)(F)F)cc1)c1ncccc1C(F)(F)F.
What is the InChIKey of (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
The InChIKey is QUKFRYUIMBGXTB-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F6NO2/c1-18(2,29-3)16(28)11-14(12-6-8-13(9-7-12)19(21,22)23)17-15(20(24,25)26)5-4-10-27-17/h4-10,14H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one?
(1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one has a molecular weight of 419.37 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-methoxy-4-methyl-1-[4-(trifluoromethyl)phenyl]-1-[3-(trifluoromethyl)-2-pyridinyl]pentan-3-one is sourced from PubChem (CID 149099774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).