(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

C23H35F3N4O2S — CID 162604722

IUPAC(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCN(C)CC1CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)C[C@]12CC[C@H](CC1O)C2(C)C
InChIInChI=1S/C23H35F3N4O2S/c1-21(2)16-7-8-22(21,19(31)11-16)15-33(32)30-10-9-29(14-18(30)13-28(3)4)20-6-5-17(12-27-20)23(24,25)26/h5-6,12,16,18-19,31H,7-11,13-15H2,1-4H3/t16-,18?,19?,22-,33?/m1/s1
InChIKeyJBUCINWUZVAUGD-ZCGHIVGDSA-N
MW488.62 g/mol
LogP3.00
Rot. Bonds6

About (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol

(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (PubChem CID 162604722) has the molecular formula C23H35F3N4O2S and a molecular weight of 488.62 g/mol. Its IUPAC name is (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
PubChem CID162604722
Molecular FormulaC23H35F3N4O2S
Molecular Weight488.62 g/mol
Exact Mass488.24
IUPAC Name(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
SMILESCN(C)CC1CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)C[C@]12CC[C@H](CC1O)C2(C)C
InChIInChI=1S/C23H35F3N4O2S/c1-21(2)16-7-8-22(21,19(31)11-16)15-33(32)30-10-9-29(14-18(30)13-28(3)4)20-6-5-17(12-27-20)23(24,25)26/h5-6,12,16,18-19,31H,7-11,13-15H2,1-4H3/t16-,18?,19?,22-,33?/m1/s1
InChIKeyJBUCINWUZVAUGD-ZCGHIVGDSA-N
XLogP3.00
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.62
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

1-[[(1S,4R)-2-fluoro-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 44569943
(3S)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-ol
CID 94895243
(1S,4R)-7,7-dimethyl-1-[[4-[6-(trifluoromethyl)pyridazin-3-yl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 71176435
2-[(3R)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 59059706
4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidine-3-carboxylic acid
CID 63721228
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
2,2-dimethyl-N-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]propanamide
CID 124760927
N-methyl-N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]methanesulfonamide
CID 171702378
1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrrolidin-3-ol
CID 91491460
2-(3-ethoxypiperidin-1-yl)-5-(trifluoromethyl)pyridine
CID 75917771
4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1,2-dicarboxylic acid
CID 90744981
N,N-diethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 78788187

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol (CID 162604722) is (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is CN(C)CC1CN(c2ccc(C(F)(F)F)cn2)CCN1S(=O)C[C@]12CC[C@H](CC1O)C2(C)C.
What is the InChIKey of (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
The InChIKey is JBUCINWUZVAUGD-ZCGHIVGDSA-N. The full InChI is InChI=1S/C23H35F3N4O2S/c1-21(2)16-7-8-22(21,19(31)11-16)15-33(32)30-10-9-29(14-18(30)13-28(3)4)20-6-5-17(12-27-20)23(24,25)26/h5-6,12,16,18-19,31H,7-11,13-15H2,1-4H3/t16-,18?,19?,22-,33?/m1/s1.
What are the key properties of (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol?
(1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol has a molecular weight of 488.62 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[2-[(dimethylamino)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfinylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 162604722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).