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

C22H30F3N3O3S — CID 44570596

IUPAC(1S,4R)-1-[[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCCC1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H30F3N3O3S/c1-4-17-13-27(9-10-28(17)19-6-5-16(12-26-19)22(23,24)25)32(30,31)14-21-8-7-15(11-18(21)29)20(21,2)3/h5-6,12,15,17H,4,7-11,13-14H2,1-3H3/t15-,17?,21-/m1/s1
InChIKeyOYEKFMKCUXUUCU-IKZMBGHXSA-N
MW473.56 g/mol
LogP3.73
Rot. Bonds5

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

(1S,4R)-1-[[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 44570596) has the molecular formula C22H30F3N3O3S and a molecular weight of 473.56 g/mol. Its IUPAC name is (1S,4R)-1-[[3-ethyl-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-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
PubChem CID44570596
Molecular FormulaC22H30F3N3O3S
Molecular Weight473.56 g/mol
Exact Mass473.20
IUPAC Name(1S,4R)-1-[[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
SMILESCCC1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C22H30F3N3O3S/c1-4-17-13-27(9-10-28(17)19-6-5-16(12-26-19)22(23,24)25)32(30,31)14-21-8-7-15(11-18(21)29)20(21,2)3/h5-6,12,15,17H,4,7-11,13-14H2,1-3H3/t15-,17?,21-/m1/s1
InChIKeyOYEKFMKCUXUUCU-IKZMBGHXSA-N
XLogP3.73
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[[3-ethyl-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-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one (CID 44570596) is (1S,4R)-1-[[3-ethyl-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-ethyl-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-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is CCC1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1.
What is the InChIKey of (1S,4R)-1-[[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OYEKFMKCUXUUCU-IKZMBGHXSA-N. The full InChI is InChI=1S/C22H30F3N3O3S/c1-4-17-13-27(9-10-28(17)19-6-5-16(12-26-19)22(23,24)25)32(30,31)14-21-8-7-15(11-18(21)29)20(21,2)3/h5-6,12,15,17H,4,7-11,13-14H2,1-3H3/t15-,17?,21-/m1/s1.
What are the key properties of (1S,4R)-1-[[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one?
(1S,4R)-1-[[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 473.56 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[[3-ethyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 44570596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).