5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

C21H26F4N4O3 — CID 154825715

IUPAC5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCC(=O)N1CCCC(COc2cc3c(cc2F)CN(C2CNNC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C21H26F4N4O3/c1-12(30)28-4-2-3-13(8-28)11-32-18-6-15-10-29(9-14(15)5-16(18)22)17-7-26-27-20(31)19(17)21(23,24)25/h5-6,13,17,19,26H,2-4,7-11H2,1H3,(H,27,31)
InChIKeyKMHRURNIAZKGBQ-UHFFFAOYSA-N
MW458.46 g/mol
LogP1.96
Rot. Bonds4

About 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one

5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (PubChem CID 154825715) has the molecular formula C21H26F4N4O3 and a molecular weight of 458.46 g/mol. Its IUPAC name is 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.

Molecular Properties

Compound Name5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
PubChem CID154825715
Molecular FormulaC21H26F4N4O3
Molecular Weight458.46 g/mol
Exact Mass458.19
IUPAC Name5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one
SMILESCC(=O)N1CCCC(COc2cc3c(cc2F)CN(C2CNNC(=O)C2C(F)(F)F)C3)C1
InChIInChI=1S/C21H26F4N4O3/c1-12(30)28-4-2-3-13(8-28)11-32-18-6-15-10-29(9-14(15)5-16(18)22)17-7-26-27-20(31)19(17)21(23,24)25/h5-6,13,17,19,26H,2-4,7-11H2,1H3,(H,27,31)
InChIKeyKMHRURNIAZKGBQ-UHFFFAOYSA-N
XLogP1.96
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[[(3R)-1-(3-fluoro-4-methoxybenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097592
tert-butyl (3S)-3-[(5-amino-2-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 118284892
1-[3-(2,2-dimethylpropyl)piperidin-1-yl]ethanone
CID 59751401
(4S)-4-[(3R)-3-[(2-fluorophenoxy)methyl]piperidine-1-carbonyl]-5,5-dimethyloxolan-2-one
CID 92582908
2-[[(3R)-1-acetylpiperidin-3-yl]methoxy]acetic acid
CID 96885372
4-[5-fluoro-6-(piperidin-3-ylmethoxy)-1,3-dihydroisoindol-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
CID 146219364
[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]-(4-methoxyphenyl)methanone
CID 110638610
(2,6-dimethoxyphenyl)-[3-[(4-fluorophenoxy)methyl]piperidin-1-yl]methanone
CID 110638674
tert-butyl 3-[(2,4,6-trifluorophenoxy)methyl]piperidine-1-carboxylate
CID 24902538
2-chloro-1-[3-[(2-fluorophenoxy)methyl]piperidin-1-yl]ethanone
CID 162679483
1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2λ6,3-benzothiazin-5-yl)oxymethyl]piperidin-1-yl]ethanone
CID 147247749
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]piperidine-1-carboxylate
CID 169223787

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The IUPAC name of 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one (CID 154825715) is 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one.
What is the SMILES notation for 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The canonical SMILES for 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is CC(=O)N1CCCC(COc2cc3c(cc2F)CN(C2CNNC(=O)C2C(F)(F)F)C3)C1.
What is the InChIKey of 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
The InChIKey is KMHRURNIAZKGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F4N4O3/c1-12(30)28-4-2-3-13(8-28)11-32-18-6-15-10-29(9-14(15)5-16(18)22)17-7-26-27-20(31)19(17)21(23,24)25/h5-6,13,17,19,26H,2-4,7-11H2,1H3,(H,27,31).
What are the key properties of 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one?
5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one has a molecular weight of 458.46 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[(1-acetylpiperidin-3-yl)methoxy]-6-fluoro-1,3-dihydroisoindol-2-yl]-4-(trifluoromethyl)diazinan-3-one is sourced from PubChem (CID 154825715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).