2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C22H23F3N4O — CID 139360364

IUPAC2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1CNNC1[C@@H]1CC[C@@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H23F3N4O/c1-28-12-26-27-20(28)16-9-8-15(16)13-4-2-5-14(10-13)29-11-18-17(21(29)30)6-3-7-19(18)22(23,24)25/h2-7,10,15-16,20,26-27H,8-9,11-12H2,1H3/t15-,16-,20?/m1/s1
InChIKeyYHFGSZXZRHLXII-KFKFVUQKSA-N
MW416.45 g/mol
LogP3.68
Rot. Bonds3

About 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 139360364) has the molecular formula C22H23F3N4O and a molecular weight of 416.45 g/mol. Its IUPAC name is 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID139360364
Molecular FormulaC22H23F3N4O
Molecular Weight416.45 g/mol
Exact Mass416.18
IUPAC Name2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN1CNNC1[C@@H]1CC[C@@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C22H23F3N4O/c1-28-12-26-27-20(28)16-9-8-15(16)13-4-2-5-14(10-13)29-11-18-17(21(29)30)6-3-7-19(18)22(23,24)25/h2-7,10,15-16,20,26-27H,8-9,11-12H2,1H3/t15-,16-,20?/m1/s1
InChIKeyYHFGSZXZRHLXII-KFKFVUQKSA-N
XLogP3.68
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.45
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyano-N-methyl-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
CID 131636184
5-cyano-2-[3-methyl-2,5-dioxo-1-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-cyclopenta[d]pyrimidin-4-yl]-N-(pyrazolidin-4-ylmethyl)benzamide
CID 131636165
6-(5-amino-3-oxo-1H-isoindol-2-yl)-5-methyl-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155884167
N-[4-(propylcarbamoyl)phenyl]-5-pyrazolidin-3-yl-1,3-dihydroisoindole-2-carboxamide
CID 124221578
N-[4-(propylcarbamoyl)phenyl]-5-pyrazolidin-4-yl-1,3-dihydroisoindole-2-carboxamide
CID 124221579
Cambridge id 5890921
CID 2875195
3-(5,6-dimethyl-1,3-dihydro-2H-isoindol-2-yl)-N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}benzamide
CID 70712548
[(3R,4S)-3-amino-4-propylpyrrolidin-1-yl]-[3-(5,6-dimethyl-1,3-dihydroisoindol-2-yl)phenyl]methanone
CID 72900094
3-(1,3-dihydroisoindol-2-yl)-N-[[(3R)-1-methylpyrrolidin-3-yl]methyl]benzamide
CID 95214577
4-Iodo-2-[2-methyl-4-[[5-oxo-3-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1,2,4-triazolidin-1-yl]methyl]phenyl]isoindole-1,3-dione
CID 87510574
1-[3-[2-fluoro-5-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanoylamino]-3-methylthiourea
CID 139349516
4,4,4-trifluoro-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]butanehydrazide
CID 139349631

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 139360364) is 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CN1CNNC1[C@@H]1CC[C@@H]1c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is YHFGSZXZRHLXII-KFKFVUQKSA-N. The full InChI is InChI=1S/C22H23F3N4O/c1-28-12-26-27-20(28)16-9-8-15(16)13-4-2-5-14(10-13)29-11-18-17(21(29)30)6-3-7-19(18)22(23,24)25/h2-7,10,15-16,20,26-27H,8-9,11-12H2,1H3/t15-,16-,20?/m1/s1.
What are the key properties of 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 416.45 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S,2R)-2-(4-methyl-1,2,4-triazolidin-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 139360364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).