methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate

C28H33F3N2O3 — CID 86708272

IUPACmethyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1cccc(CCCN2CCC(CN(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C28H33F3N2O3/c1-36-26(34)23-11-5-7-20(17-23)8-6-14-32-15-12-21(13-16-32)19-33(27(35)28(29,30)31)25-18-24(25)22-9-3-2-4-10-22/h2-5,7,9-11,17,21,24-25H,6,8,12-16,18-19H2,1H3/t24-,25+/m0/s1
InChIKeyCFXWGKBNEKZQFV-LOSJGSFVSA-N
MW502.58 g/mol
LogP5.06
Rot. Bonds9

About methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate

methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate (PubChem CID 86708272) has the molecular formula C28H33F3N2O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate
PubChem CID86708272
Molecular FormulaC28H33F3N2O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Namemethyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate
SMILESCOC(=O)c1cccc(CCCN2CCC(CN(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)c1
InChIInChI=1S/C28H33F3N2O3/c1-36-26(34)23-11-5-7-20(17-23)8-6-14-32-15-12-21(13-16-32)19-33(27(35)28(29,30)31)25-18-24(25)22-9-3-2-4-10-22/h2-5,7,9-11,17,21,24-25H,6,8,12-16,18-19H2,1H3/t24-,25+/m0/s1
InChIKeyCFXWGKBNEKZQFV-LOSJGSFVSA-N
XLogP5.06
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.58
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]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 methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate?
The IUPAC name of methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate (CID 86708272) is methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate.
What is the SMILES notation for methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate?
The canonical SMILES for methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate is COC(=O)c1cccc(CCCN2CCC(CN(C(=O)C(F)(F)F)[C@@H]3C[C@H]3c3ccccc3)CC2)c1.
What is the InChIKey of methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate?
The InChIKey is CFXWGKBNEKZQFV-LOSJGSFVSA-N. The full InChI is InChI=1S/C28H33F3N2O3/c1-36-26(34)23-11-5-7-20(17-23)8-6-14-32-15-12-21(13-16-32)19-33(27(35)28(29,30)31)25-18-24(25)22-9-3-2-4-10-22/h2-5,7,9-11,17,21,24-25H,6,8,12-16,18-19H2,1H3/t24-,25+/m0/s1.
What are the key properties of methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate?
methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate has a molecular weight of 502.58 g/mol, XLogP of 5.06, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[4-[[[(1R,2S)-2-phenylcyclopropyl]-(2,2,2-trifluoroacetyl)amino]methyl]piperidin-1-yl]propyl]benzoate is sourced from PubChem (CID 86708272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).