1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone

C25H22F3NO4 — CID 118857252

IUPAC1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@H]3COC(C)(C)O3)n2)cc1
InChIInChI=1S/C25H22F3NO4/c1-15(30)19-13-17(25(26,27)28)9-12-22(19)32-18-10-7-16(8-11-18)20-5-4-6-21(29-20)23-14-31-24(2,3)33-23/h4-13,23H,14H2,1-3H3/t23-/m1/s1
InChIKeyGVVYLAMEIUBUMK-HSZRJFAPSA-N
MW457.45 g/mol
LogP6.59
Rot. Bonds5

About 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone

1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone (PubChem CID 118857252) has the molecular formula C25H22F3NO4 and a molecular weight of 457.45 g/mol. Its IUPAC name is 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone
PubChem CID118857252
Molecular FormulaC25H22F3NO4
Molecular Weight457.45 g/mol
Exact Mass457.15
IUPAC Name1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone
SMILESCC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@H]3COC(C)(C)O3)n2)cc1
InChIInChI=1S/C25H22F3NO4/c1-15(30)19-13-17(25(26,27)28)9-12-22(19)32-18-10-7-16(8-11-18)20-5-4-6-21(29-20)23-14-31-24(2,3)33-23/h4-13,23H,14H2,1-3H3/t23-/m1/s1
InChIKeyGVVYLAMEIUBUMK-HSZRJFAPSA-N
XLogP6.59
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.45
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone (CID 118857252) is 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone is CC(=O)c1cc(C(F)(F)F)ccc1Oc1ccc(-c2cccc([C@H]3COC(C)(C)O3)n2)cc1.
What is the InChIKey of 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone?
The InChIKey is GVVYLAMEIUBUMK-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22F3NO4/c1-15(30)19-13-17(25(26,27)28)9-12-22(19)32-18-10-7-16(8-11-18)20-5-4-6-21(29-20)23-14-31-24(2,3)33-23/h4-13,23H,14H2,1-3H3/t23-/m1/s1.
What are the key properties of 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone?
1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone has a molecular weight of 457.45 g/mol, XLogP of 6.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 118857252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).