7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C22H23ClF3N3O2 — CID 91567901

IUPAC7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN(C)[C@H]1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)C1
InChIInChI=1S/C22H23ClF3N3O2/c1-27(2)16-7-8-28(13-16)17-9-15-12-29(21(30)20(15)19(23)10-17)11-14-3-5-18(6-4-14)31-22(24,25)26/h3-6,9-10,12,16,30H,7-8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyOXOSTIWLGMMQBM-INIZCTEOSA-N
MW453.89 g/mol
LogP5.09
Rot. Bonds5

About 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91567901) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91567901
Molecular FormulaC22H23ClF3N3O2
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC Name7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN(C)[C@H]1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)C1
InChIInChI=1S/C22H23ClF3N3O2/c1-27(2)16-7-8-28(13-16)17-9-15-12-29(21(30)20(15)19(23)10-17)11-14-3-5-18(6-4-14)31-22(24,25)26/h3-6,9-10,12,16,30H,7-8,11,13H2,1-2H3/t16-/m0/s1
InChIKeyOXOSTIWLGMMQBM-INIZCTEOSA-N
XLogP5.09
TPSA40.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

7-chloro-2-[(4-chlorophenyl)methyl]-5-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]isoindol-1-ol
CID 90959309
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90771213
7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91025235
methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
7-methyl-5-[(1-methylpiperidin-4-yl)methoxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90928115
5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91034424
1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carbonitrile
CID 91182983
6-fluoro-3-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-4-carbonitrile
CID 91353191
7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91339955
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
CID 90976291
7-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91575552
7-methyl-5-[(pyridin-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90862048

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91567901) is 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is CN(C)[C@H]1CCN(c2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)C1.
What is the InChIKey of 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is OXOSTIWLGMMQBM-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2/c1-27(2)16-7-8-28(13-16)17-9-15-12-29(21(30)20(15)19(23)10-17)11-14-3-5-18(6-4-14)31-22(24,25)26/h3-6,9-10,12,16,30H,7-8,11,13H2,1-2H3/t16-/m0/s1.
What are the key properties of 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 453.89 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91567901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).