(3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C20H20F3NO2S — CID 122045222

IUPAC(3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)C2
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)14-5-3-13(4-6-14)17-8-7-16(27-17)11-24-10-15-2-1-9-19(15,12-24)18(25)26/h3-8,15H,1-2,9-12H2,(H,25,26)/t15-,19+/m0/s1
InChIKeyVDOGDFHBILRHNM-HNAYVOBHSA-N
MW395.45 g/mol
LogP5.12
Rot. Bonds4

About (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045222) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045222
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name(3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(O)[C@@]12CCC[C@H]1CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)C2
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)14-5-3-13(4-6-14)17-8-7-16(27-17)11-24-10-15-2-1-9-19(15,12-24)18(25)26/h3-8,15H,1-2,9-12H2,(H,25,26)/t15-,19+/m0/s1
InChIKeyVDOGDFHBILRHNM-HNAYVOBHSA-N
XLogP5.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aR,6aR)-2-(2-hydroxyethyl)-5-[(5-phenylthiophen-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
CID 72839903
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aS,6aR)-2-[[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680435
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
(3aS,6aR)-2-[2-[4-(trifluoromethyl)phenoxy]acetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683154
(3aS,6aR)-2-[[2-(trifluoromethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045208
(3aS,6aR)-2-[[4-(4-methylphenyl)sulfonylphenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679980
(3aS,6aR)-2-[(4-carbamoylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681000
(3aS,6aR)-2-[(4-fluoro-2-methylphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045321
(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045324
(3aS,6aR)-2-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680021

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045222) is (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(O)[C@@]12CCC[C@H]1CN(Cc1ccc(-c3ccc(C(F)(F)F)cc3)s1)C2.
What is the InChIKey of (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is VDOGDFHBILRHNM-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c21-20(22,23)14-5-3-13(4-6-14)17-8-7-16(27-17)11-24-10-15-2-1-9-19(15,12-24)18(25)26/h3-8,15H,1-2,9-12H2,(H,25,26)/t15-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 395.45 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).