2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid

C21H21F3N2O2 — CID 122181980

IUPAC2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C21H21F3N2O2/c1-12-6-7-17(20(27)28)19(25-12)26-10-14-8-13(9-15(14)11-26)16-4-2-3-5-18(16)21(22,23)24/h2-7,13-15H,8-11H2,1H3,(H,27,28)/t13?,14-,15+
InChIKeyGQLPDURKUNJFTM-GOOCMWNKSA-N
MW390.41 g/mol
LogP4.74
Rot. Bonds3

About 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid

2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid (PubChem CID 122181980) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid
PubChem CID122181980
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C21H21F3N2O2/c1-12-6-7-17(20(27)28)19(25-12)26-10-14-8-13(9-15(14)11-26)16-4-2-3-5-18(16)21(22,23)24/h2-7,13-15H,8-11H2,1H3,(H,27,28)/t13?,14-,15+
InChIKeyGQLPDURKUNJFTM-GOOCMWNKSA-N
XLogP4.74
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.41
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid (CID 122181980) is 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.
What is the InChIKey of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid?
The InChIKey is GQLPDURKUNJFTM-GOOCMWNKSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-12-6-7-17(20(27)28)19(25-12)26-10-14-8-13(9-15(14)11-26)16-4-2-3-5-18(16)21(22,23)24/h2-7,13-15H,8-11H2,1H3,(H,27,28)/t13?,14-,15+.
What are the key properties of 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid?
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid has a molecular weight of 390.41 g/mol, XLogP of 4.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 122181980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).