7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol

C29H32F3N3O2 — CID 163789940

IUPAC7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol
SMILESCc1cc(CC2CCN(Cc3ccccn3)CC2)cc2c1C(O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C29H32F3N3O2/c1-20-14-23(15-21-9-12-34(13-10-21)19-25-4-2-3-11-33-25)16-24-18-35(28(36)27(20)24)17-22-5-7-26(8-6-22)37-29(30,31)32/h2-8,11,14,16,21,28,36H,9-10,12-13,15,17-19H2,1H3
InChIKeyMVUHYYAGFDPDFC-UHFFFAOYSA-N
MW511.59 g/mol
LogP5.75
Rot. Bonds7

About 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol

7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol (PubChem CID 163789940) has the molecular formula C29H32F3N3O2 and a molecular weight of 511.59 g/mol. Its IUPAC name is 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol.

Molecular Properties

Compound Name7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol
PubChem CID163789940
Molecular FormulaC29H32F3N3O2
Molecular Weight511.59 g/mol
Exact Mass511.24
IUPAC Name7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol
SMILESCc1cc(CC2CCN(Cc3ccccn3)CC2)cc2c1C(O)N(Cc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C29H32F3N3O2/c1-20-14-23(15-21-9-12-34(13-10-21)19-25-4-2-3-11-33-25)16-24-18-35(28(36)27(20)24)17-22-5-7-26(8-6-22)37-29(30,31)32/h2-8,11,14,16,21,28,36H,9-10,12-13,15,17-19H2,1H3
InChIKeyMVUHYYAGFDPDFC-UHFFFAOYSA-N
XLogP5.75
TPSA48.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol?
The IUPAC name of 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol (CID 163789940) is 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol.
What is the SMILES notation for 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol?
The canonical SMILES for 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol is Cc1cc(CC2CCN(Cc3ccccn3)CC2)cc2c1C(O)N(Cc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol?
The InChIKey is MVUHYYAGFDPDFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O2/c1-20-14-23(15-21-9-12-34(13-10-21)19-25-4-2-3-11-33-25)16-24-18-35(28(36)27(20)24)17-22-5-7-26(8-6-22)37-29(30,31)32/h2-8,11,14,16,21,28,36H,9-10,12-13,15,17-19H2,1H3.
What are the key properties of 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol?
7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol has a molecular weight of 511.59 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-[[1-(pyridin-2-ylmethyl)piperidin-4-yl]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-dihydroisoindol-1-ol is sourced from PubChem (CID 163789940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).