tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate

C30H37F3N2O4 — CID 90708095

IUPACtert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate
SMILESCc1cc(CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C30H37F3N2O4/c1-20-16-23(7-5-6-21-12-14-34(15-13-21)28(37)39-29(2,3)4)17-24-19-35(27(36)26(20)24)18-22-8-10-25(11-9-22)38-30(31,32)33/h8-11,16-17,19,21,36H,5-7,12-15,18H2,1-4H3
InChIKeyBZLIREVLFGATEV-UHFFFAOYSA-N
MW546.63 g/mol
LogP7.57
Rot. Bonds7

About tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate

tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate (PubChem CID 90708095) has the molecular formula C30H37F3N2O4 and a molecular weight of 546.63 g/mol. Its IUPAC name is tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate
PubChem CID90708095
Molecular FormulaC30H37F3N2O4
Molecular Weight546.63 g/mol
Exact Mass546.27
IUPAC Nametert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate
SMILESCc1cc(CCCC2CCN(C(=O)OC(C)(C)C)CC2)cc2cn(Cc3ccc(OC(F)(F)F)cc3)c(O)c12
InChIInChI=1S/C30H37F3N2O4/c1-20-16-23(7-5-6-21-12-14-34(15-13-21)28(37)39-29(2,3)4)17-24-19-35(27(36)26(20)24)18-22-8-10-25(11-9-22)38-30(31,32)33/h8-11,16-17,19,21,36H,5-7,12-15,18H2,1-4H3
InChIKeyBZLIREVLFGATEV-UHFFFAOYSA-N
XLogP7.57
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 57.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate with MolForge

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Related Compounds

5-[4-(5-Methoxypyridin-3-yl)phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]-1,3-oxazolidin-2-one
CID 57484811
methyl N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-N-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]carbamate
CID 67950918
Methyl{[5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl}(pyridin-3-ylmethyl)carbamate
CID 68690382
[2-(2-Methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-(1-pyridin-3-ylethyl)carbamic acid
CID 68690384
pyridin-2-yl N-[[2-hydroxy-3-phenyl-5-(trifluoromethyl)phenyl]methyl]-N-methylcarbamate
CID 68737859
pyridin-2-yl N-[[3-[2-hydroxy-5-(trifluoromethyl)phenyl]phenyl]methyl]-N-methylcarbamate
CID 68739113
[3,5-Bis(trifluoromethyl)phenyl]methyl-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-pyridin-3-ylphenyl]methyl]carbamic acid
CID 87540312
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-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 90698565
2-[[4-(4-Fluorophenoxy)phenyl]methyl]-7-methyl-5-pyridin-2-ylisoindol-1-ol
CID 90700030
7-Methyl-5-[(pyridin-3-ylmethylamino)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90705666

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate (CID 90708095) is tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate is Cc1cc(CCCC2CCN(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-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate?
The InChIKey is BZLIREVLFGATEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F3N2O4/c1-20-16-23(7-5-6-21-12-14-34(15-13-21)28(37)39-29(2,3)4)17-24-19-35(27(36)26(20)24)18-22-8-10-25(11-9-22)38-30(31,32)33/h8-11,16-17,19,21,36H,5-7,12-15,18H2,1-4H3.
What are the key properties of tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate?
tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate has a molecular weight of 546.63 g/mol, XLogP of 7.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 90708095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).