2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide

C19H28F3NO4S — CID 87519595

IUPAC2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide
SMILESCCCC(O)(CCC)CS(=O)c1cccc(C(O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C19H28F3NO4S/c1-3-9-18(26,10-4-2)13-28(27)15-7-5-6-14(12-15)16(24)8-11-23-17(25)19(20,21)22/h5-7,12,16,24,26H,3-4,8-11,13H2,1-2H3,(H,23,25)
InChIKeyOQXNVZHVSWJHJX-UHFFFAOYSA-N
MW423.50 g/mol
LogP3.23
Rot. Bonds11

About 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide

2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide (PubChem CID 87519595) has the molecular formula C19H28F3NO4S and a molecular weight of 423.50 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide
PubChem CID87519595
Molecular FormulaC19H28F3NO4S
Molecular Weight423.50 g/mol
Exact Mass423.17
IUPAC Name2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide
SMILESCCCC(O)(CCC)CS(=O)c1cccc(C(O)CCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C19H28F3NO4S/c1-3-9-18(26,10-4-2)13-28(27)15-7-5-6-14(12-15)16(24)8-11-23-17(25)19(20,21)22/h5-7,12,16,24,26H,3-4,8-11,13H2,1-2H3,(H,23,25)
InChIKeyOQXNVZHVSWJHJX-UHFFFAOYSA-N
XLogP3.23
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide (CID 87519595) is 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide is CCCC(O)(CCC)CS(=O)c1cccc(C(O)CCNC(=O)C(F)(F)F)c1.
What is the InChIKey of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide?
The InChIKey is OQXNVZHVSWJHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3NO4S/c1-3-9-18(26,10-4-2)13-28(27)15-7-5-6-14(12-15)16(24)8-11-23-17(25)19(20,21)22/h5-7,12,16,24,26H,3-4,8-11,13H2,1-2H3,(H,23,25).
What are the key properties of 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide?
2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide has a molecular weight of 423.50 g/mol, XLogP of 3.23, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[3-hydroxy-3-[3-(2-hydroxy-2-propylpentyl)sulfinylphenyl]propyl]acetamide is sourced from PubChem (CID 87519595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).