7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C24H22F3N3O2 — CID 90705666

IUPAC7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCc2cccnc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C24H22F3N3O2/c1-16-9-19(13-29-12-18-3-2-8-28-11-18)10-20-15-30(23(31)22(16)20)14-17-4-6-21(7-5-17)32-24(25,26)27/h2-11,15,29,31H,12-14H2,1H3
InChIKeyKMOHQXUVYUXIOT-UHFFFAOYSA-N
MW441.45 g/mol
LogP5.29
Rot. Bonds7

About 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 90705666) has the molecular formula C24H22F3N3O2 and a molecular weight of 441.45 g/mol. Its IUPAC name is 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID90705666
Molecular FormulaC24H22F3N3O2
Molecular Weight441.45 g/mol
Exact Mass441.17
IUPAC Name7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCc1cc(CNCc2cccnc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C24H22F3N3O2/c1-16-9-19(13-29-12-18-3-2-8-28-11-18)10-20-15-30(23(31)22(16)20)14-17-4-6-21(7-5-17)32-24(25,26)27/h2-11,15,29,31H,12-14H2,1H3
InChIKeyKMOHQXUVYUXIOT-UHFFFAOYSA-N
XLogP5.29
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.45
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol with MolForge

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Related Compounds

4-(4-fluorophenyl)-6-methoxy-9-methyl-2H-benzo[f]isoindol-1-ol
CID 53644487
6-methoxy-4-[4-(trifluoromethoxy)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54194048
1h-Indole-3-methanamine,5-methoxy-1-(phenylmethyl)-n-[[3-(trifluoromethyl)phenyl]methyl]-
CID 54234845
6-methoxy-4-[4-(trifluoromethyl)phenyl]-2H-benzo[f]isoindol-1-ol
CID 54479502
4-(4-fluorophenyl)-6-methoxy-2H-benzo[f]isoindol-1-ol
CID 54503099
2-({[5'-Isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}amino)-1-pyridin-2-ylethanol
CID 66716572
5-(2,6-Diethylphenyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolo[2,3-c]pyridine
CID 67152678
N-[(1-benzyl-5-methoxyindol-3-yl)methyl]-1-[4-(trifluoromethyl)phenyl]methanamine
CID 67916514
5-[7-Methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-5-yl]pyridin-2-amine
CID 69367914
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
7-Methyl-5-(pyridin-4-ylmethoxy)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90690987
2-[[4-(4-Fluorophenoxy)phenyl]methyl]-7-methyl-5-pyridin-2-ylisoindol-1-ol
CID 90700030

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 90705666) is 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is Cc1cc(CNCc2cccnc2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is KMOHQXUVYUXIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N3O2/c1-16-9-19(13-29-12-18-3-2-8-28-11-18)10-20-15-30(23(31)22(16)20)14-17-4-6-21(7-5-17)32-24(25,26)27/h2-11,15,29,31H,12-14H2,1H3.
What are the key properties of 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 441.45 g/mol, XLogP of 5.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 90705666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).