(1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

C21H28F3N3O4S — CID 44570595

IUPAC(1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)C(CO)C1)C(=O)C2
InChIInChI=1S/C21H28F3N3O4S/c1-19(2)14-5-6-20(19,17(29)9-14)13-32(30,31)26-7-8-27(16(11-26)12-28)18-4-3-15(10-25-18)21(22,23)24/h3-4,10,14,16,28H,5-9,11-13H2,1-2H3/t14-,16?,20-/m1/s1
InChIKeyQUVULUYPTZVMEY-RBKVJPRLSA-N
MW475.53 g/mol
LogP2.31
Rot. Bonds5

About (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one

(1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 44570595) has the molecular formula C21H28F3N3O4S and a molecular weight of 475.53 g/mol. Its IUPAC name is (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID44570595
Molecular FormulaC21H28F3N3O4S
Molecular Weight475.53 g/mol
Exact Mass475.18
IUPAC Name(1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)C(CO)C1)C(=O)C2
InChIInChI=1S/C21H28F3N3O4S/c1-19(2)14-5-6-20(19,17(29)9-14)13-32(30,31)26-7-8-27(16(11-26)12-28)18-4-3-15(10-25-18)21(22,23)24/h3-4,10,14,16,28H,5-9,11-13H2,1-2H3/t14-,16?,20-/m1/s1
InChIKeyQUVULUYPTZVMEY-RBKVJPRLSA-N
XLogP2.31
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.53
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one 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 (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 44570595) is (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCN(c3ccc(C(F)(F)F)cn3)C(CO)C1)C(=O)C2.
What is the InChIKey of (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is QUVULUYPTZVMEY-RBKVJPRLSA-N. The full InChI is InChI=1S/C21H28F3N3O4S/c1-19(2)14-5-6-20(19,17(29)9-14)13-32(30,31)26-7-8-27(16(11-26)12-28)18-4-3-15(10-25-18)21(22,23)24/h3-4,10,14,16,28H,5-9,11-13H2,1-2H3/t14-,16?,20-/m1/s1.
What are the key properties of (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 475.53 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[3-(hydroxymethyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 44570595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).