4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide

C20H21F3N2O4S — CID 71781992

IUPAC4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)19(27,16-6-2-1-3-7-16)14-24-18(26)15-8-10-17(11-9-15)30(28,29)25-12-4-5-13-25/h1-3,6-11,27H,4-5,12-14H2,(H,24,26)
InChIKeyGRLMOZXOLMYEKM-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.65
Rot. Bonds6

About 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide

4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide (PubChem CID 71781992) has the molecular formula C20H21F3N2O4S and a molecular weight of 442.46 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide.

Molecular Properties

Compound Name4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
PubChem CID71781992
Molecular FormulaC20H21F3N2O4S
Molecular Weight442.46 g/mol
Exact Mass442.12
IUPAC Name4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide
SMILESO=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H21F3N2O4S/c21-20(22,23)19(27,16-6-2-1-3-7-16)14-24-18(26)15-8-10-17(11-9-15)30(28,29)25-12-4-5-13-25/h1-3,6-11,27H,4-5,12-14H2,(H,24,26)
InChIKeyGRLMOZXOLMYEKM-UHFFFAOYSA-N
XLogP2.65
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)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-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The IUPAC name of 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide (CID 71781992) is 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide.
What is the SMILES notation for 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The canonical SMILES for 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide is O=C(NCC(O)(c1ccccc1)C(F)(F)F)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
The InChIKey is GRLMOZXOLMYEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4S/c21-20(22,23)19(27,16-6-2-1-3-7-16)14-24-18(26)15-8-10-17(11-9-15)30(28,29)25-12-4-5-13-25/h1-3,6-11,27H,4-5,12-14H2,(H,24,26).
What are the key properties of 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide?
4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide has a molecular weight of 442.46 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylsulfonyl-N-(3,3,3-trifluoro-2-hydroxy-2-phenylpropyl)benzamide is sourced from PubChem (CID 71781992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).