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

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Launch Full Analysis

Related Compounds

N-(2-aminophenyl)-4-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzamide
CID 137422540
4-[[4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carbonyl]oxymethyl]benzoic acid
CID 130453400
2-[[4-fluoro-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]benzoic acid
CID 175748341
methyl 1-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]methyl]piperidine-4-carboxylate
CID 122442954
4-fluoro-4-[[(2-phenylcyclopropyl)amino]methyl]piperidine-1-carboxylic acid
CID 137422500
tert-butyl 4-[(4-fluorophenyl)methyl]-4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118290135
methyl 4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoate;4-[[4-[3-[1-[[[(1R)-2-phenylcyclopropyl]amino]methyl]cyclopropyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]methyl]benzoic acid
CID 161176974
tert-butyl N-[(1-benzyl-4-phenylpiperidin-4-yl)methyl]carbamate
CID 59332945
tert-butyl 4-[[4-[[(2S)-2-[(E)-3-methyl-1-phenylbut-1-en-2-yl]cyclopropyl]amino]piperidin-1-yl]methyl]benzoate
CID 122649745
methyl 4-[[4-[2-[(2-phenylcyclopropyl)amino]acetyl]piperazin-1-yl]methyl]benzoate
CID 153322681
tert-butyl 4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carboxylate
CID 118319880
tert-butyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate;ethane
CID 177011643

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).