tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate

C28H33F3N2O4 — CID 90976291

IUPACtert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
SMILESCc1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C28H33F3N2O4/c1-18-13-21(14-19-9-11-32(12-10-19)26(35)37-27(2,3)4)15-22-17-33(25(34)24(18)22)16-20-5-7-23(8-6-20)36-28(29,30)31/h5-8,13,15,17,19,34H,9-12,14,16H2,1-4H3
InChIKeyAOUWLKGDEKXBQA-UHFFFAOYSA-N
MW518.58 g/mol
LogP6.79
Rot. Bonds5

About tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 90976291) has the molecular formula C28H33F3N2O4 and a molecular weight of 518.58 g/mol. Its IUPAC name is tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
PubChem CID90976291
Molecular FormulaC28H33F3N2O4
Molecular Weight518.58 g/mol
Exact Mass518.24
IUPAC Nametert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
SMILESCc1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C28H33F3N2O4/c1-18-13-21(14-19-9-11-32(12-10-19)26(35)37-27(2,3)4)15-22-17-33(25(34)24(18)22)16-20-5-7-23(8-6-20)36-28(29,30)31/h5-8,13,15,17,19,34H,9-12,14,16H2,1-4H3
InChIKeyAOUWLKGDEKXBQA-UHFFFAOYSA-N
XLogP6.79
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.58
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate 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
methyl 1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carboxylate
CID 90957439
1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindole-5-carbonitrile
CID 91182983
7-methyl-5-[(pyridin-4-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90862048
7-chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91025235
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-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-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]piperidine-1-carboxylate
CID 121305369
4-O-tert-butyl 1-O-[[4-(trifluoromethoxy)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 69141711
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-(1-benzothiophen-5-ylmethyl)piperidine-1-carboxylate
CID 10496741
tert-butyl 4-(quinolin-6-ylmethyl)piperidine-1-carboxylate
CID 174880299

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate (CID 90976291) is tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate is Cc1cc(CC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12.
What is the InChIKey of tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
The InChIKey is AOUWLKGDEKXBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O4/c1-18-13-21(14-19-9-11-32(12-10-19)26(35)37-27(2,3)4)15-22-17-33(25(34)24(18)22)16-20-5-7-23(8-6-20)36-28(29,30)31/h5-8,13,15,17,19,34H,9-12,14,16H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 518.58 g/mol, XLogP of 6.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90976291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).