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

C27H30ClF3N2O4 — CID 90958823

IUPACtert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C27H30ClF3N2O4/c1-26(2,3)37-25(35)32-10-8-17(9-11-32)12-19-13-20-16-33(24(34)23(20)22(28)14-19)15-18-4-6-21(7-5-18)36-27(29,30)31/h4-7,13-14,16-17,34H,8-12,15H2,1-3H3
InChIKeyYDOLEXIKCXCYEL-UHFFFAOYSA-N
MW538.99 g/mol
LogP7.14
Rot. Bonds5

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

tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 90958823) has the molecular formula C27H30ClF3N2O4 and a molecular weight of 538.99 g/mol. Its IUPAC name is tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
PubChem CID90958823
Molecular FormulaC27H30ClF3N2O4
Molecular Weight538.99 g/mol
Exact Mass538.18
IUPAC Nametert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1
InChIInChI=1S/C27H30ClF3N2O4/c1-26(2,3)37-25(35)32-10-8-17(9-11-32)12-19-13-20-16-33(24(34)23(20)22(28)14-19)15-18-4-6-21(7-5-18)36-27(29,30)31/h4-7,13-14,16-17,34H,8-12,15H2,1-3H3
InChIKeyYDOLEXIKCXCYEL-UHFFFAOYSA-N
XLogP7.14
TPSA63.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.99
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

[5-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] methyl carbonate
CID 90004722
[5-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)butan-2-yl]phenyl]-2-pyridinyl] hydrogen carbonate
CID 90004733
[4-[3-Chloro-4-(4,4,4-trifluoro-3-hydroxy-3-isoquinolin-5-ylbutan-2-yl)phenyl]-2-fluorophenyl] hydrogen carbonate
CID 90214731
5-[(1-Ethylpiperidin-4-yl)methyl]-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90686906
Tert-butyl 4-[[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]oxymethyl]piperidine-1-carboxylate
CID 90698565
5-Chloro-2-[[4-(trifluoromethoxy)phenyl]methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90703191
Tert-butyl 4-[3-[1-hydroxy-7-methyl-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]propyl]piperidine-1-carboxylate
CID 90708095
7-Methyl-5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90714114
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
7-Methyl-5-[(4-methylpiperazin-1-yl)methyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90724446
7-Chloro-5-fluoro-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90754498
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-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate (CID 90958823) is tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)c3c(O)n(Cc4ccc(OC(F)(F)F)cc4)cc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
The InChIKey is YDOLEXIKCXCYEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClF3N2O4/c1-26(2,3)37-25(35)32-10-8-17(9-11-32)12-19-13-20-16-33(24(34)23(20)22(28)14-19)15-18-4-6-21(7-5-18)36-27(29,30)31/h4-7,13-14,16-17,34H,8-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 538.99 g/mol, XLogP of 7.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 90958823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).