[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

C15H16F3NO2S — CID 97350653

IUPAC[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)N1C[C@@H]2CC[C@H](O)[C@@H]2C1
InChIInChI=1S/C15H16F3NO2S/c16-15(17,18)22-11-4-1-9(2-5-11)14(21)19-7-10-3-6-13(20)12(10)8-19/h1-2,4-5,10,12-13,20H,3,6-8H2/t10-,12+,13-/m0/s1
InChIKeyUOGPNBKSSDPDBE-UHTWSYAYSA-N
MW331.36 g/mol
LogP3.14
Rot. Bonds2

About [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone

[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (PubChem CID 97350653) has the molecular formula C15H16F3NO2S and a molecular weight of 331.36 g/mol. Its IUPAC name is [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.

Molecular Properties

Compound Name[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
PubChem CID97350653
Molecular FormulaC15H16F3NO2S
Molecular Weight331.36 g/mol
Exact Mass331.09
IUPAC Name[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
SMILESO=C(c1ccc(SC(F)(F)F)cc1)N1C[C@@H]2CC[C@H](O)[C@@H]2C1
InChIInChI=1S/C15H16F3NO2S/c16-15(17,18)22-11-4-1-9(2-5-11)14(21)19-7-10-3-6-13(20)12(10)8-19/h1-2,4-5,10,12-13,20H,3,6-8H2/t10-,12+,13-/m0/s1
InChIKeyUOGPNBKSSDPDBE-UHTWSYAYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone with MolForge

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Related Compounds

[(3aS,4R,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 97350655
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43393959
(3S,4S)-4-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952240
[3-(aminomethyl)pyrrolidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119485486
[3-(methylamino)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 119491013
4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
CID 66083933
[3-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone;hydrochloride
CID 119397113
[2-(hydroxymethyl)piperidin-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 43421260
(2-fluoro-6-hydroxyphenyl)-(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)methanone
CID 104920786
[4-(3-hydroxyoxetan-3-yl)phenyl]-[4-[4-(trifluoromethylsulfanyl)phenyl]piperidin-1-yl]methanone
CID 156537012
6-methyl-1-[4-(trifluoromethylsulfanyl)benzoyl]piperidine-3-carboxylic acid
CID 122083736
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 170558636

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The IUPAC name of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone (CID 97350653) is [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone.
What is the SMILES notation for [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The canonical SMILES for [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is O=C(c1ccc(SC(F)(F)F)cc1)N1C[C@@H]2CC[C@H](O)[C@@H]2C1.
What is the InChIKey of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
The InChIKey is UOGPNBKSSDPDBE-UHTWSYAYSA-N. The full InChI is InChI=1S/C15H16F3NO2S/c16-15(17,18)22-11-4-1-9(2-5-11)14(21)19-7-10-3-6-13(20)12(10)8-19/h1-2,4-5,10,12-13,20H,3,6-8H2/t10-,12+,13-/m0/s1.
What are the key properties of [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone?
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone has a molecular weight of 331.36 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone is sourced from PubChem (CID 97350653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).