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

C23H32F3N3O3S — CID 44570597

IUPAC(1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC(C)C1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H32F3N3O3S/c1-15(2)18-13-28(9-10-29(18)20-6-5-17(12-27-20)23(24,25)26)33(31,32)14-22-8-7-16(11-19(22)30)21(22,3)4/h5-6,12,15-16,18H,7-11,13-14H2,1-4H3/t16-,18?,22-/m1/s1
InChIKeyMWSYRMOEKUQMHZ-GOWJYDFKSA-N
MW487.59 g/mol
LogP3.97
Rot. Bonds5

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

(1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 44570597) has the molecular formula C23H32F3N3O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID44570597
Molecular FormulaC23H32F3N3O3S
Molecular Weight487.59 g/mol
Exact Mass487.21
IUPAC Name(1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCC(C)C1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C23H32F3N3O3S/c1-15(2)18-13-28(9-10-29(18)20-6-5-17(12-27-20)23(24,25)26)33(31,32)14-22-8-7-16(11-19(22)30)21(22,3)4/h5-6,12,15-16,18H,7-11,13-14H2,1-4H3/t16-,18?,22-/m1/s1
InChIKeyMWSYRMOEKUQMHZ-GOWJYDFKSA-N
XLogP3.97
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 44570597) is (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is CC(C)C1CN(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)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is MWSYRMOEKUQMHZ-GOWJYDFKSA-N. The full InChI is InChI=1S/C23H32F3N3O3S/c1-15(2)18-13-28(9-10-29(18)20-6-5-17(12-27-20)23(24,25)26)33(31,32)14-22-8-7-16(11-19(22)30)21(22,3)4/h5-6,12,15-16,18H,7-11,13-14H2,1-4H3/t16-,18?,22-/m1/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 487.59 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-7,7-dimethyl-1-[[3-propan-2-yl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 44570597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).