(1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C21H28F3N3O3S — CID 24947279

IUPAC(1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCCC(Nc3ccc(C(F)(F)F)cn3)C1)C(=O)C2
InChIInChI=1S/C21H28F3N3O3S/c1-19(2)14-7-8-20(19,17(28)10-14)13-31(29,30)27-9-3-4-16(12-27)26-18-6-5-15(11-25-18)21(22,23)24/h5-6,11,14,16H,3-4,7-10,12-13H2,1-2H3,(H,25,26)/t14-,16?,20+/m0/s1
InChIKeyCPPKTKDZLRABNY-MEYYYXTJSA-N
MW459.53 g/mol
LogP3.70
Rot. Bonds5

About (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 24947279) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID24947279
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Name(1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCCC(Nc3ccc(C(F)(F)F)cn3)C1)C(=O)C2
InChIInChI=1S/C21H28F3N3O3S/c1-19(2)14-7-8-20(19,17(28)10-14)13-31(29,30)27-9-3-4-16(12-27)26-18-6-5-15(11-25-18)21(22,23)24/h5-6,11,14,16H,3-4,7-10,12-13H2,1-2H3,(H,25,26)/t14-,16?,20+/m0/s1
InChIKeyCPPKTKDZLRABNY-MEYYYXTJSA-N
XLogP3.70
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 24947279) is (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC[C@@]1(CS(=O)(=O)N1CCCC(Nc3ccc(C(F)(F)F)cn3)C1)C(=O)C2.
What is the InChIKey of (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is CPPKTKDZLRABNY-MEYYYXTJSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-19(2)14-7-8-20(19,17(28)10-14)13-31(29,30)27-9-3-4-16(12-27)26-18-6-5-15(11-25-18)21(22,23)24/h5-6,11,14,16H,3-4,7-10,12-13H2,1-2H3,(H,25,26)/t14-,16?,20+/m0/s1.
What are the key properties of (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 459.53 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7,7-dimethyl-1-[[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 24947279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).