(3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C16H23F3N4O2S — CID 175980952

IUPAC(3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN[C@@H](C(C)(C)C)[C@H]2C1
InChIInChI=1S/C16H23F3N4O2S/c1-9-12(6-21-14(22-9)16(17,18)19)26(24,25)23-7-10-5-20-13(11(10)8-23)15(2,3)4/h6,10-11,13,20H,5,7-8H2,1-4H3/t10-,11+,13-/m1/s1
InChIKeyAIIVMEPYLRXZBQ-NTZNESFSSA-N
MW392.45 g/mol
LogP2.06
Rot. Bonds2

About (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 175980952) has the molecular formula C16H23F3N4O2S and a molecular weight of 392.45 g/mol. Its IUPAC name is (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID175980952
Molecular FormulaC16H23F3N4O2S
Molecular Weight392.45 g/mol
Exact Mass392.15
IUPAC Name(3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN[C@@H](C(C)(C)C)[C@H]2C1
InChIInChI=1S/C16H23F3N4O2S/c1-9-12(6-21-14(22-9)16(17,18)19)26(24,25)23-7-10-5-20-13(11(10)8-23)15(2,3)4/h6,10-11,13,20H,5,7-8H2,1-4H3/t10-,11+,13-/m1/s1
InChIKeyAIIVMEPYLRXZBQ-NTZNESFSSA-N
XLogP2.06
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.45
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-6-[1-(oxan-4-yl)ethyl]-2,6-diazaspiro[3.3]heptane
CID 176716938
4-methyl-2-(trifluoromethyl)pyrimidine-5-sulfonyl chloride
CID 169143995
2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-N-(oxan-4-yl)-2-azaspiro[3.3]heptan-6-amine
CID 170738164
3-[2-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2-azaspiro[3.3]heptan-6-yl]-1,3-oxazinane
CID 170738041
(3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 141248203
(3aR,7R,7aS)-2-(4-fluorophenyl)sulfonyl-7-methyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 133139615
(3aR,6aS)-N-methyl-2-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-N-(oxan-4-ylmethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 175980902
(3aR,7aS)-2-[[6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 97349788
(3aS,7R,7aR)-7-methyl-2-(3-methylphenyl)sulfonyl-3,3a,4,5,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-6-one
CID 97369151
1-[[2-methyl-6-(trifluoromethyl)-3-pyridinyl]sulfonyl]-4-(oxetan-3-ylmethyl)piperazine
CID 170143940
2-[[6-(1,1-difluoroethyl)-2-methyl-3-pyridinyl]sulfonyl]-N-methyl-N-(oxetan-3-yl)-2-azaspiro[3.3]heptan-6-amine
CID 170738090
2-[1-(3-chloro-2-methylphenyl)sulfonylazetidin-3-yl]oxy-5-(trifluoromethyl)pyridine
CID 122247775

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 175980952) is (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1nc(C(F)(F)F)ncc1S(=O)(=O)N1C[C@H]2CN[C@@H](C(C)(C)C)[C@H]2C1.
What is the InChIKey of (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is AIIVMEPYLRXZBQ-NTZNESFSSA-N. The full InChI is InChI=1S/C16H23F3N4O2S/c1-9-12(6-21-14(22-9)16(17,18)19)26(24,25)23-7-10-5-20-13(11(10)8-23)15(2,3)4/h6,10-11,13,20H,5,7-8H2,1-4H3/t10-,11+,13-/m1/s1.
What are the key properties of (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 392.45 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aR)-3-tert-butyl-5-[4-methyl-2-(trifluoromethyl)pyrimidin-5-yl]sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 175980952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).