tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate

C26H30ClFN2O3 — CID 91008337

IUPACtert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)c3c(O)n(Cc4ccc(F)cc4)cc3c2)CC1
InChIInChI=1S/C26H30ClFN2O3/c1-26(2,3)33-25(32)29-10-8-17(9-11-29)12-19-13-20-16-30(24(31)23(20)22(27)14-19)15-18-4-6-21(28)7-5-18/h4-7,13-14,16-17,31H,8-12,15H2,1-3H3
InChIKeyOHBQKQDTYQQNTL-UHFFFAOYSA-N
MW472.99 g/mol
LogP6.38
Rot. Bonds4

About tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate

tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate (PubChem CID 91008337) has the molecular formula C26H30ClFN2O3 and a molecular weight of 472.99 g/mol. Its IUPAC name is tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate
PubChem CID91008337
Molecular FormulaC26H30ClFN2O3
Molecular Weight472.99 g/mol
Exact Mass472.19
IUPAC Nametert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)c3c(O)n(Cc4ccc(F)cc4)cc3c2)CC1
InChIInChI=1S/C26H30ClFN2O3/c1-26(2,3)33-25(32)29-10-8-17(9-11-29)12-19-13-20-16-30(24(31)23(20)22(27)14-19)15-18-4-6-21(28)7-5-18/h4-7,13-14,16-17,31H,8-12,15H2,1-3H3
InChIKeyOHBQKQDTYQQNTL-UHFFFAOYSA-N
XLogP6.38
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.99
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate with MolForge

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Related Compounds

2-[(4-Chlorophenyl)methyl]-5-fluoro-7-methylisoindol-1-ol
CID 90687564
7-Chloro-2-[(4-fluorophenyl)methyl]-5-(piperidin-4-ylmethyl)isoindol-1-ol
CID 90700186
7-Chloro-2-[(4-fluorophenyl)methyl]-5-[(1-methylpiperidin-4-yl)methyl]isoindol-1-ol
CID 90719863
5-Chloro-2-[(4-fluorophenyl)methyl]-7-(trifluoromethyl)isoindol-1-ol
CID 90735585
7-Chloro-2-[(4,4-difluorocyclohexyl)methyl]-1-hydroxyisoindole-5-carbonitrile
CID 90765142
7-Chloro-5-(piperidin-4-ylmethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 90835369
2-(Cyclopropylmethyl)-5-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90838048
7-Chloro-2-[(4-ethylphenyl)methyl]-5-fluoroisoindol-1-ol
CID 90845928
7-Chloro-5-fluoro-2-[(4-fluorophenyl)methyl]isoindol-1-ol
CID 90887066
Tert-butyl 4-[[7-chloro-1-hydroxy-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-5-yl]methyl]piperidine-1-carboxylate
CID 90958823
2-(Cyclopropylmethyl)-5-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-7-methylisoindol-1-ol
CID 90989628
7-Chloro-5-[3-(1-methylpiperidin-4-yl)propyl]-2-[[4-(trifluoromethoxy)phenyl]methyl]isoindol-1-ol
CID 91025235

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate (CID 91008337) is tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Cc2cc(Cl)c3c(O)n(Cc4ccc(F)cc4)cc3c2)CC1.
What is the InChIKey of tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate?
The InChIKey is OHBQKQDTYQQNTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClFN2O3/c1-26(2,3)33-25(32)29-10-8-17(9-11-29)12-19-13-20-16-30(24(31)23(20)22(27)14-19)15-18-4-6-21(28)7-5-18/h4-7,13-14,16-17,31H,8-12,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate has a molecular weight of 472.99 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[7-chloro-2-[(4-fluorophenyl)methyl]-1-hydroxyisoindol-5-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 91008337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).