7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C22H23ClF3N3O2 — CID 90876871

IUPAC7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2c(Cl)cc(NCC3CCNCC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23ClF3N3O2/c23-19-10-17(28-11-14-5-7-27-8-6-14)9-16-13-29(21(30)20(16)19)12-15-1-3-18(4-2-15)31-22(24,25)26/h1-4,9-10,13-14,27-28,30H,5-8,11-12H2
InChIKeyISXJUTQZEGQQSJ-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.36
Rot. Bonds6

About 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90876871) has the molecular formula C22H23ClF3N3O2 and a molecular weight of 453.89 g/mol. Its IUPAC name is 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90876871
Molecular FormulaC22H23ClF3N3O2
Molecular Weight453.89 g/mol
Exact Mass453.14
IUPAC Name7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESOc1c2c(Cl)cc(NCC3CCNCC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H23ClF3N3O2/c23-19-10-17(28-11-14-5-7-27-8-6-14)9-16-13-29(21(30)20(16)19)12-15-1-3-18(4-2-15)31-22(24,25)26/h1-4,9-10,13-14,27-28,30H,5-8,11-12H2
InChIKeyISXJUTQZEGQQSJ-UHFFFAOYSA-N
XLogP5.36
TPSA58.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
5-Morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90710305
2-[4-[7-Chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 90715265
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
7-Chloro-6-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90762498
5-(4-Propylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90778566
5,7-Dichloro-2-[[4-(difluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90781008
7-Chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90835369
5-(4-Methylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90861329
7-Chloro-5-[[1-(pyridin-4-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90869001
7-Chloro-5-[methyl(pyridin-4-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90885263
7-Methyl-5-[methyl(pyridin-3-ylmethyl)amino]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90926941

Frequently Asked Questions

What is the IUPAC name of 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90876871) is 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Oc1c2c(Cl)cc(NCC3CCNCC3)cc2cn1Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is ISXJUTQZEGQQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O2/c23-19-10-17(28-11-14-5-7-27-8-6-14)9-16-13-29(21(30)20(16)19)12-15-1-3-18(4-2-15)31-22(24,25)26/h1-4,9-10,13-14,27-28,30H,5-8,11-12H2.
What are the key properties of 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 453.89 g/mol, XLogP of 5.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-(piperidin-4-ylmethylamino)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90876871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).