methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate

C29H32FN3O4 — CID 10983981

IUPACmethyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H32FN3O4/c1-36-24-6-3-5-23(18-24)31-29(35)32-27-8-4-7-25(28(34)37-2)26(27)19-33-15-13-21(14-16-33)17-20-9-11-22(30)12-10-20/h3-12,18,21H,13-17,19H2,1-2H3,(H2,31,32,35)
InChIKeyICPQEPFVLYMWML-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.72
Rot. Bonds8

About methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate

methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate (PubChem CID 10983981) has the molecular formula C29H32FN3O4 and a molecular weight of 505.59 g/mol. Its IUPAC name is methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate
PubChem CID10983981
Molecular FormulaC29H32FN3O4
Molecular Weight505.59 g/mol
Exact Mass505.24
IUPAC Namemethyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H32FN3O4/c1-36-24-6-3-5-23(18-24)31-29(35)32-27-8-4-7-25(28(34)37-2)26(27)19-33-15-13-21(14-16-33)17-20-9-11-22(30)12-10-20/h3-12,18,21H,13-17,19H2,1-2H3,(H2,31,32,35)
InChIKeyICPQEPFVLYMWML-UHFFFAOYSA-N
XLogP5.72
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]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 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate (CID 10983981) is methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate is COC(=O)c1cccc(NC(=O)Nc2cccc(OC)c2)c1CN1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
The InChIKey is ICPQEPFVLYMWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN3O4/c1-36-24-6-3-5-23(18-24)31-29(35)32-27-8-4-7-25(28(34)37-2)26(27)19-33-15-13-21(14-16-33)17-20-9-11-22(30)12-10-20/h3-12,18,21H,13-17,19H2,1-2H3,(H2,31,32,35).
What are the key properties of methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate?
methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate has a molecular weight of 505.59 g/mol, XLogP of 5.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-[(3-methoxyphenyl)carbamoylamino]benzoate is sourced from PubChem (CID 10983981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).