7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

C25H28ClF3N2O2 — CID 91025235

IUPAC7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN1CCC(CCCc2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C25H28ClF3N2O2/c1-30-11-9-17(10-12-30)3-2-4-19-13-20-16-31(24(32)23(20)22(26)14-19)15-18-5-7-21(8-6-18)33-25(27,28)29/h5-8,13-14,16-17,32H,2-4,9-12,15H2,1H3
InChIKeyHDSCMRDPKCGSOU-UHFFFAOYSA-N
MW480.96 g/mol
LogP6.61
Rot. Bonds7

About 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol

7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (PubChem CID 91025235) has the molecular formula C25H28ClF3N2O2 and a molecular weight of 480.96 g/mol. Its IUPAC name is 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.

Molecular Properties

Compound Name7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
PubChem CID91025235
Molecular FormulaC25H28ClF3N2O2
Molecular Weight480.96 g/mol
Exact Mass480.18
IUPAC Name7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
SMILESCN1CCC(CCCc2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C25H28ClF3N2O2/c1-30-11-9-17(10-12-30)3-2-4-19-13-20-16-31(24(32)23(20)22(26)14-19)15-18-5-7-21(8-6-18)33-25(27,28)29/h5-8,13-14,16-17,32H,2-4,9-12,15H2,1H3
InChIKeyHDSCMRDPKCGSOU-UHFFFAOYSA-N
XLogP6.61
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.96
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

7-methyl-5-[(1-methylpiperidin-4-yl)methoxy]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90928115
7-chloro-5-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91567901
5-(bromomethyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91034424
7-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91575552
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
CID 90976291
methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
7-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91339955
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
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
1-phenyl-4-[3-[4-(trifluoromethoxy)phenyl]propyl]piperidine
CID 141113382
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-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The IUPAC name of 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol (CID 91025235) is 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol.
What is the SMILES notation for 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The canonical SMILES for 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is CN1CCC(CCCc2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1.
What is the InChIKey of 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
The InChIKey is HDSCMRDPKCGSOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClF3N2O2/c1-30-11-9-17(10-12-30)3-2-4-19-13-20-16-31(24(32)23(20)22(26)14-19)15-18-5-7-21(8-6-18)33-25(27,28)29/h5-8,13-14,16-17,32H,2-4,9-12,15H2,1H3.
What are the key properties of 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol?
7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol has a molecular weight of 480.96 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol is sourced from PubChem (CID 91025235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).