1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone

C29H31F4NO3 — CID 144717353

IUPAC1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone
SMILESCCC(C)C(C)(C)O[C@H](CC)c1cccc(-c2ccc(Oc3ccc(F)cc3C(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C29H31F4NO3/c1-6-18(3)28(4,5)37-25(7-2)24-10-8-9-23(34-24)19-11-14-21(15-12-19)36-26-16-13-20(30)17-22(26)27(35)29(31,32)33/h8-18,25H,6-7H2,1-5H3/t18?,25-/m1/s1
InChIKeyBSBUSRWGBNJCQL-IXXGTQFESA-N
MW517.56 g/mol
LogP8.72
Rot. Bonds10

About 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone

1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone (PubChem CID 144717353) has the molecular formula C29H31F4NO3 and a molecular weight of 517.56 g/mol. Its IUPAC name is 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone
PubChem CID144717353
Molecular FormulaC29H31F4NO3
Molecular Weight517.56 g/mol
Exact Mass517.22
IUPAC Name1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone
SMILESCCC(C)C(C)(C)O[C@H](CC)c1cccc(-c2ccc(Oc3ccc(F)cc3C(=O)C(F)(F)F)cc2)n1
InChIInChI=1S/C29H31F4NO3/c1-6-18(3)28(4,5)37-25(7-2)24-10-8-9-23(34-24)19-11-14-21(15-12-19)36-26-16-13-20(30)17-22(26)27(35)29(31,32)33/h8-18,25H,6-7H2,1-5H3/t18?,25-/m1/s1
InChIKeyBSBUSRWGBNJCQL-IXXGTQFESA-N
XLogP8.72
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.56
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone (CID 144717353) is 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone is CCC(C)C(C)(C)O[C@H](CC)c1cccc(-c2ccc(Oc3ccc(F)cc3C(=O)C(F)(F)F)cc2)n1.
What is the InChIKey of 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone?
The InChIKey is BSBUSRWGBNJCQL-IXXGTQFESA-N. The full InChI is InChI=1S/C29H31F4NO3/c1-6-18(3)28(4,5)37-25(7-2)24-10-8-9-23(34-24)19-11-14-21(15-12-19)36-26-16-13-20(30)17-22(26)27(35)29(31,32)33/h8-18,25H,6-7H2,1-5H3/t18?,25-/m1/s1.
What are the key properties of 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone?
1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone has a molecular weight of 517.56 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[6-[(1R)-1-(2,3-dimethylpentan-2-yloxy)propyl]-2-pyridinyl]phenoxy]-5-fluorophenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 144717353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).