2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C23H20F4N4O2 — CID 164869113

IUPAC2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C23H20F4N4O2/c1-2-30-13-28-29-20(30)19(24)22(11-33-12-22)14-5-3-6-15(9-14)31-10-17-16(21(31)32)7-4-8-18(17)23(25,26)27/h3-9,13,19H,2,10-12H2,1H3/t19-/m0/s1
InChIKeyLRJGHBPPICRTER-IBGZPJMESA-N
MW460.43 g/mol
LogP4.46
Rot. Bonds5

About 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869113) has the molecular formula C23H20F4N4O2 and a molecular weight of 460.43 g/mol. Its IUPAC name is 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869113
Molecular FormulaC23H20F4N4O2
Molecular Weight460.43 g/mol
Exact Mass460.15
IUPAC Name2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C23H20F4N4O2/c1-2-30-13-28-29-20(30)19(24)22(11-33-12-22)14-5-3-6-15(9-14)31-10-17-16(21(31)32)7-4-8-18(17)23(25,26)27/h3-9,13,19H,2,10-12H2,1H3/t19-/m0/s1
InChIKeyLRJGHBPPICRTER-IBGZPJMESA-N
XLogP4.46
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Cbl-b-IN-3
CID 155449671
3-[3-[5-[[(3S)-3-methylpiperidin-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 155324532
2-[1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]acetonitrile
CID 155190835
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869060
2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869203
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190644
4-cyclopropyl-6-[(1R)-1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155190672
6-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190697
6-[(4,4-difluoro-3-methylpiperidin-1-yl)methyl]-2-[3-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190728
(3R)-4,4-difluoro-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile
CID 155190791
6-[[(3S,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190796
4-cyclopropyl-6-[(1S)-1-[(3R)-4,4-difluoro-3-methylpiperidin-1-yl]ethyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3H-pyrrolo[3,4-c]pyridin-1-one
CID 155190819

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869113) is 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CCn1cnnc1[C@H](F)C1(c2cccc(N3Cc4c(cccc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is LRJGHBPPICRTER-IBGZPJMESA-N. The full InChI is InChI=1S/C23H20F4N4O2/c1-2-30-13-28-29-20(30)19(24)22(11-33-12-22)14-5-3-6-15(9-14)31-10-17-16(21(31)32)7-4-8-18(17)23(25,26)27/h3-9,13,19H,2,10-12H2,1H3/t19-/m0/s1.
What are the key properties of 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 460.43 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(R)-(4-ethyl-1,2,4-triazol-3-yl)-fluoromethyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).