methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate

C25H31FN2O5S — CID 55994018

IUPACmethyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O5S/c1-17(2)18-6-10-22(11-7-18)34(31,32)28-14-12-20(13-15-28)25(30)27-23(16-24(29)33-3)19-4-8-21(26)9-5-19/h4-11,17,20,23H,12-16H2,1-3H3,(H,27,30)
InChIKeyWNMXHXNHMAXGQA-UHFFFAOYSA-N
MW490.60 g/mol
LogP3.77
Rot. Bonds8

About methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate

methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate (PubChem CID 55994018) has the molecular formula C25H31FN2O5S and a molecular weight of 490.60 g/mol. Its IUPAC name is methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
PubChem CID55994018
Molecular FormulaC25H31FN2O5S
Molecular Weight490.60 g/mol
Exact Mass490.19
IUPAC Namemethyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate
SMILESCOC(=O)CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C25H31FN2O5S/c1-17(2)18-6-10-22(11-7-18)34(31,32)28-14-12-20(13-15-28)25(30)27-23(16-24(29)33-3)19-4-8-21(26)9-5-19/h4-11,17,20,23H,12-16H2,1-3H3,(H,27,30)
InChIKeyWNMXHXNHMAXGQA-UHFFFAOYSA-N
XLogP3.77
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.60
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate 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-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate (CID 55994018) is methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate is COC(=O)CC(NC(=O)C1CCN(S(=O)(=O)c2ccc(C(C)C)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
The InChIKey is WNMXHXNHMAXGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN2O5S/c1-17(2)18-6-10-22(11-7-18)34(31,32)28-14-12-20(13-15-28)25(30)27-23(16-24(29)33-3)19-4-8-21(26)9-5-19/h4-11,17,20,23H,12-16H2,1-3H3,(H,27,30).
What are the key properties of methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate?
methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate has a molecular weight of 490.60 g/mol, XLogP of 3.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-fluorophenyl)-3-[[1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carbonyl]amino]propanoate is sourced from PubChem (CID 55994018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).