2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

C25H31F3N4O3S — CID 52916642

IUPAC2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N4O3S/c26-25(27,28)22-8-4-7-21(15-22)17-30-11-13-31(14-12-30)24(33)16-29-23-9-10-32(18-23)36(34,35)19-20-5-2-1-3-6-20/h1-8,15,23,29H,9-14,16-19H2/t23-/m0/s1
InChIKeyLBASQNMXYUNIJG-QHCPKHFHSA-N
MW524.61 g/mol
LogP2.54
Rot. Bonds8

About 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone

2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 52916642) has the molecular formula C25H31F3N4O3S and a molecular weight of 524.61 g/mol. Its IUPAC name is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID52916642
Molecular FormulaC25H31F3N4O3S
Molecular Weight524.61 g/mol
Exact Mass524.21
IUPAC Name2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
SMILESO=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H31F3N4O3S/c26-25(27,28)22-8-4-7-21(15-22)17-30-11-13-31(14-12-30)24(33)16-29-23-9-10-32(18-23)36(34,35)19-20-5-2-1-3-6-20/h1-8,15,23,29H,9-14,16-19H2/t23-/m0/s1
InChIKeyLBASQNMXYUNIJG-QHCPKHFHSA-N
XLogP2.54
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.61
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone 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 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone (CID 52916642) is 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is O=C(CN[C@H]1CCN(S(=O)(=O)Cc2ccccc2)C1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is LBASQNMXYUNIJG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H31F3N4O3S/c26-25(27,28)22-8-4-7-21(15-22)17-30-11-13-31(14-12-30)24(33)16-29-23-9-10-32(18-23)36(34,35)19-20-5-2-1-3-6-20/h1-8,15,23,29H,9-14,16-19H2/t23-/m0/s1.
What are the key properties of 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone?
2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 524.61 g/mol, XLogP of 2.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-benzylsulfonylpyrrolidin-3-yl]amino]-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 52916642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).