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

C28H33F3N2O5 — CID 90698565

IUPACtert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1cc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C28H33F3N2O5/c1-18-13-23(36-17-20-9-11-32(12-10-20)26(35)38-27(2,3)4)14-21-16-33(25(34)24(18)21)15-19-5-7-22(8-6-19)37-28(29,30)31/h5-8,13-14,16,20,34H,9-12,15,17H2,1-4H3
InChIKeyRMFWKCIUKWNENZ-UHFFFAOYSA-N
MW534.58 g/mol
LogP6.63
Rot. Bonds6

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

tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 90698565) has the molecular formula C28H33F3N2O5 and a molecular weight of 534.58 g/mol. Its IUPAC name is tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID90698565
Molecular FormulaC28H33F3N2O5
Molecular Weight534.58 g/mol
Exact Mass534.23
IUPAC Nametert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
SMILESCc1cc(OCC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C28H33F3N2O5/c1-18-13-23(36-17-20-9-11-32(12-10-20)26(35)38-27(2,3)4)14-21-16-33(25(34)24(18)21)15-19-5-7-22(8-6-19)37-28(29,30)31/h5-8,13-14,16,20,34H,9-12,15,17H2,1-4H3
InChIKeyRMFWKCIUKWNENZ-UHFFFAOYSA-N
XLogP6.63
TPSA73.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.58
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

tert-butyl (3R,5R,10S)-10-phenyl-3-[2-pyridin-3-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 21967829
tert-butyl (3R,5R,10S)-10-phenyl-3-[2-pyridin-4-yl-5-(trifluoromethoxy)phenyl]-1-oxa-9-azaspiro[4.5]decane-9-carboxylate
CID 21967830
(3S)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 68606564
3-[3-[5-(Trifluoromethyl)pyridin-2-yl]oxyphenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 68606575
(3R)-3-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 68608500
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
Tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate
CID 90708095
5-Methoxy-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90710239
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
5-(2-Fluoro-3-pyridinyl)-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90755250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate (CID 90698565) is tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate is Cc1cc(OCC2CCN(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]oxymethyl]piperidine-1-carboxylate?
The InChIKey is RMFWKCIUKWNENZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N2O5/c1-18-13-23(36-17-20-9-11-32(12-10-20)26(35)38-27(2,3)4)14-21-16-33(25(34)24(18)21)15-19-5-7-22(8-6-19)37-28(29,30)31/h5-8,13-14,16,20,34H,9-12,15,17H2,1-4H3.
What are the key properties of tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate?
tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 534.58 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 90698565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).