1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone

C24H19F4NO4 — CID 118690972

IUPAC1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone
SMILESCC1(C)OC[C@H](c2cccc(-c3ccc(Oc4ccc(F)cc4C(=O)C(F)(F)F)cc3)n2)O1
InChIInChI=1S/C24H19F4NO4/c1-23(2)31-13-21(33-23)19-5-3-4-18(29-19)14-6-9-16(10-7-14)32-20-11-8-15(25)12-17(20)22(30)24(26,27)28/h3-12,21H,13H2,1-2H3/t21-/m1/s1
InChIKeyNHOVKGCIRPGGSN-OAQYLSRUSA-N
MW461.41 g/mol
LogP6.25
Rot. Bonds5

About 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone

1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone (PubChem CID 118690972) has the molecular formula C24H19F4NO4 and a molecular weight of 461.41 g/mol. Its IUPAC name is 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone
PubChem CID118690972
Molecular FormulaC24H19F4NO4
Molecular Weight461.41 g/mol
Exact Mass461.13
IUPAC Name1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone
SMILESCC1(C)OC[C@H](c2cccc(-c3ccc(Oc4ccc(F)cc4C(=O)C(F)(F)F)cc3)n2)O1
InChIInChI=1S/C24H19F4NO4/c1-23(2)31-13-21(33-23)19-5-3-4-18(29-19)14-6-9-16(10-7-14)32-20-11-8-15(25)12-17(20)22(30)24(26,27)28/h3-12,21H,13H2,1-2H3/t21-/m1/s1
InChIKeyNHOVKGCIRPGGSN-OAQYLSRUSA-N
XLogP6.25
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.41
LogP ≤ 56.25
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-fluorophenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone (CID 118690972) is 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone is CC1(C)OC[C@H](c2cccc(-c3ccc(Oc4ccc(F)cc4C(=O)C(F)(F)F)cc3)n2)O1.
What is the InChIKey of 1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone?
The InChIKey is NHOVKGCIRPGGSN-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H19F4NO4/c1-23(2)31-13-21(33-23)19-5-3-4-18(29-19)14-6-9-16(10-7-14)32-20-11-8-15(25)12-17(20)22(30)24(26,27)28/h3-12,21H,13H2,1-2H3/t21-/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-fluorophenyl]-2,2,2-trifluoroethanone?
1-[2-[4-[6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone has a molecular weight of 461.41 g/mol, XLogP of 6.25, 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-fluorophenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118690972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).