tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate

C31H37FN2O2S — CID 130453600

IUPACtert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C31H37FN2O2S/c1-30(2,3)36-29(35)24-11-9-22(10-12-24)20-34-17-15-31(32,16-18-34)21-33-26-19-25(26)28-14-13-27(37-28)23-7-5-4-6-8-23/h4-14,25-26,33H,15-21H2,1-3H3
InChIKeyLXQYXMYVSUWNLR-UHFFFAOYSA-N
MW520.71 g/mol
LogP6.82
Rot. Bonds8

About tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate

tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate (PubChem CID 130453600) has the molecular formula C31H37FN2O2S and a molecular weight of 520.71 g/mol. Its IUPAC name is tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate
PubChem CID130453600
Molecular FormulaC31H37FN2O2S
Molecular Weight520.71 g/mol
Exact Mass520.26
IUPAC Nametert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate
SMILESCC(C)(C)OC(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccc(-c4ccccc4)s3)CC2)cc1
InChIInChI=1S/C31H37FN2O2S/c1-30(2,3)36-29(35)24-11-9-22(10-12-24)20-34-17-15-31(32,16-18-34)21-33-26-19-25(26)28-14-13-27(37-28)23-7-5-4-6-8-23/h4-14,25-26,33H,15-21H2,1-3H3
InChIKeyLXQYXMYVSUWNLR-UHFFFAOYSA-N
XLogP6.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate?
The IUPAC name of tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate (CID 130453600) is tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate?
The canonical SMILES for tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate is CC(C)(C)OC(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccc(-c4ccccc4)s3)CC2)cc1.
What is the InChIKey of tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate?
The InChIKey is LXQYXMYVSUWNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O2S/c1-30(2,3)36-29(35)24-11-9-22(10-12-24)20-34-17-15-31(32,16-18-34)21-33-26-19-25(26)28-14-13-27(37-28)23-7-5-4-6-8-23/h4-14,25-26,33H,15-21H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate?
tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate has a molecular weight of 520.71 g/mol, XLogP of 6.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-fluoro-4-[[[2-(5-phenylthiophen-2-yl)cyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 130453600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).