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

C21H28F3N3O3S — CID 44570549

IUPAC(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H28F3N3O3S/c1-14-12-26(8-9-27(14)18-5-4-16(11-25-18)21(22,23)24)31(29,30)13-20-7-6-15(10-17(20)28)19(20,2)3/h4-5,11,14-15H,6-10,12-13H2,1-3H3/t14-,15+,20+/m0/s1
InChIKeyDTBUEBKOQDXNFV-BXTJHSDWSA-N
MW459.53 g/mol
LogP3.34
Rot. Bonds4

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

(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 44570549) has the molecular formula C21H28F3N3O3S and a molecular weight of 459.53 g/mol. Its IUPAC name is (1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-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-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID44570549
Molecular FormulaC21H28F3N3O3S
Molecular Weight459.53 g/mol
Exact Mass459.18
IUPAC Name(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESC[C@H]1CN(S(=O)(=O)C[C@]23CC[C@H](CC2=O)C3(C)C)CCN1c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C21H28F3N3O3S/c1-14-12-26(8-9-27(14)18-5-4-16(11-25-18)21(22,23)24)31(29,30)13-20-7-6-15(10-17(20)28)19(20,2)3/h4-5,11,14-15H,6-10,12-13H2,1-3H3/t14-,15+,20+/m0/s1
InChIKeyDTBUEBKOQDXNFV-BXTJHSDWSA-N
XLogP3.34
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.53
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-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-[[(3S)-3-methyl-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-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 44570549) is (1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-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-[[(3S)-3-methyl-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-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is C[C@H]1CN(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-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is DTBUEBKOQDXNFV-BXTJHSDWSA-N. The full InChI is InChI=1S/C21H28F3N3O3S/c1-14-12-26(8-9-27(14)18-5-4-16(11-25-18)21(22,23)24)31(29,30)13-20-7-6-15(10-17(20)28)19(20,2)3/h4-5,11,14-15H,6-10,12-13H2,1-3H3/t14-,15+,20+/m0/s1.
What are the key properties of (1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1S,4R)-7,7-dimethyl-1-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 459.53 g/mol, XLogP of 3.34, 4 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-[[(3S)-3-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 44570549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).