N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

C35H44F2N4O3S — CID 3011730

IUPACN-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C35H44F2N4O3S/c1-3-41(35(42)25-27-7-13-33(14-8-27)45(2,43)44)32-15-18-38(19-16-32)20-17-34(28-5-4-6-30(37)26-28)40-23-21-39(22-24-40)31-11-9-29(36)10-12-31/h4-14,26,32,34H,3,15-25H2,1-2H3
InChIKeyNNSUCMMTSNNDKF-UHFFFAOYSA-N
MW638.83 g/mol
LogP5.18
Rot. Bonds11

About N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide

N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (PubChem CID 3011730) has the molecular formula C35H44F2N4O3S and a molecular weight of 638.83 g/mol. Its IUPAC name is N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
PubChem CID3011730
Molecular FormulaC35H44F2N4O3S
Molecular Weight638.83 g/mol
Exact Mass638.31
IUPAC NameN-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C35H44F2N4O3S/c1-3-41(35(42)25-27-7-13-33(14-8-27)45(2,43)44)32-15-18-38(19-16-32)20-17-34(28-5-4-6-30(37)26-28)40-23-21-39(22-24-40)31-11-9-29(36)10-12-31/h4-14,26,32,34H,3,15-25H2,1-2H3
InChIKeyNNSUCMMTSNNDKF-UHFFFAOYSA-N
XLogP5.18
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide 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 N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The IUPAC name of N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide (CID 3011730) is N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide.
What is the SMILES notation for N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The canonical SMILES for N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CCC(c2cccc(F)c2)N2CCN(c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
The InChIKey is NNSUCMMTSNNDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N4O3S/c1-3-41(35(42)25-27-7-13-33(14-8-27)45(2,43)44)32-15-18-38(19-16-32)20-17-34(28-5-4-6-30(37)26-28)40-23-21-39(22-24-40)31-11-9-29(36)10-12-31/h4-14,26,32,34H,3,15-25H2,1-2H3.
What are the key properties of N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide?
N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide has a molecular weight of 638.83 g/mol, XLogP of 5.18, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[1-[3-(3-fluorophenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]piperidin-4-yl]-2-(4-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 3011730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).