4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide

C26H27F3N2O5S — CID 69103679

IUPAC4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OCC(F)(F)F
InChIInChI=1S/C26H27F3N2O5S/c1-37(34,35)31-25(33)22-12-11-21(15-24(22)36-17-26(27,28)29)19-9-7-18(8-10-19)13-14-30-16-23(32)20-5-3-2-4-6-20/h2-12,15,23,30,32H,13-14,16-17H2,1H3,(H,31,33)/t23-/m1/s1
InChIKeyIFLLZMJDOIOBSH-HSZRJFAPSA-N
MW536.57 g/mol
LogP3.85
Rot. Bonds11

About 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide

4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 69103679) has the molecular formula C26H27F3N2O5S and a molecular weight of 536.57 g/mol. Its IUPAC name is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID69103679
Molecular FormulaC26H27F3N2O5S
Molecular Weight536.57 g/mol
Exact Mass536.16
IUPAC Name4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide
SMILESCS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OCC(F)(F)F
InChIInChI=1S/C26H27F3N2O5S/c1-37(34,35)31-25(33)22-12-11-21(15-24(22)36-17-26(27,28)29)19-9-7-18(8-10-19)13-14-30-16-23(32)20-5-3-2-4-6-20/h2-12,15,23,30,32H,13-14,16-17H2,1H3,(H,31,33)/t23-/m1/s1
InChIKeyIFLLZMJDOIOBSH-HSZRJFAPSA-N
XLogP3.85
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.57
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide 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 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide (CID 69103679) is 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide is CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@@H](O)c3ccccc3)cc2)cc1OCC(F)(F)F.
What is the InChIKey of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is IFLLZMJDOIOBSH-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H27F3N2O5S/c1-37(34,35)31-25(33)22-12-11-21(15-24(22)36-17-26(27,28)29)19-9-7-18(8-10-19)13-14-30-16-23(32)20-5-3-2-4-6-20/h2-12,15,23,30,32H,13-14,16-17H2,1H3,(H,31,33)/t23-/m1/s1.
What are the key properties of 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide?
4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 536.57 g/mol, XLogP of 3.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[(2S)-2-hydroxy-2-phenylethyl]amino]ethyl]phenyl]-N-methylsulfonyl-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 69103679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).