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

C21H28F3N3O3S — CID 24948390

IUPAC(1R,4R)-7,7-dimethyl-1-[[4-[[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)N1CCC(Nc3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIInChI=1S/C21H28F3N3O3S/c1-19(2)14-5-8-20(19,17(28)11-14)13-31(29,30)27-9-6-16(7-10-27)26-18-4-3-15(12-25-18)21(22,23)24/h3-4,12,14,16H,5-11,13H2,1-2H3,(H,25,26)/t14-,20+/m1/s1
InChIKeyBBJLNBYZYLTSEA-VLIAUNLRSA-N
MW459.53 g/mol
LogP3.70
Rot. Bonds5

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

(1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 24948390) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID24948390
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Name(1R,4R)-7,7-dimethyl-1-[[4-[[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)N1CCC(Nc3ccc(C(F)(F)F)cn3)CC1)C(=O)C2
InChIInChI=1S/C21H28F3N3O3S/c1-19(2)14-5-8-20(19,17(28)11-14)13-31(29,30)27-9-6-16(7-10-27)26-18-4-3-15(12-25-18)21(22,23)24/h3-4,12,14,16H,5-11,13H2,1-2H3,(H,25,26)/t14-,20+/m1/s1
InChIKeyBBJLNBYZYLTSEA-VLIAUNLRSA-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

Analyze (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Launch Full Analysis

Related Compounds

(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
(1S,4R)-1-[[4-[3-amino-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 71176445
7,7-dimethyl-1-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 55508407
(1S,4R)-7,7-dimethyl-1-[[3-phenyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44570598
(1R,4R)-1-[[(3S)-4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpiperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 24948203
(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 44570340
(1S,4R)-7,7-dimethyl-1-[[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 1276140
(1R,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 24948200
(1S,4R)-1-[[4-(5-bromo-2-pyridinyl)piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 44570341
(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
CID 71176889
(1S,4R)-7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 859959
7,7-dimethyl-1-(morpholin-4-ylsulfonylmethyl)bicyclo[2.2.1]heptan-2-one
CID 3149640

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 24948390) is (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R)-7,7-dimethyl-1-[[4-[[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)N1CCC(Nc3ccc(C(F)(F)F)cn3)CC1)C(=O)C2.
What is the InChIKey of (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is BBJLNBYZYLTSEA-VLIAUNLRSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-19(2)14-5-8-20(19,17(28)11-14)13-31(29,30)27-9-6-16(7-10-27)26-18-4-3-15(12-25-18)21(22,23)24/h3-4,12,14,16H,5-11,13H2,1-2H3,(H,25,26)/t14-,20+/m1/s1.
What are the key properties of (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1R,4R)-7,7-dimethyl-1-[[4-[[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 (1R,4R)-7,7-dimethyl-1-[[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 24948390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).