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

C20H19F3N2O2 — CID 118674754

IUPAC2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)17-6-2-1-4-15(17)12-8-13-10-25(11-14(13)9-12)18-16(19(26)27)5-3-7-24-18/h1-7,12-14H,8-11H2,(H,26,27)/t12?,13-,14+
InChIKeyBSXKTBKMOAUEQI-AGUYFDCRSA-N
MW376.38 g/mol
LogP4.43
Rot. Bonds3

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

2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid (PubChem CID 118674754) has the molecular formula C20H19F3N2O2 and a molecular weight of 376.38 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]pyridine-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]pyridine-3-carboxylic acid
PubChem CID118674754
Molecular FormulaC20H19F3N2O2
Molecular Weight376.38 g/mol
Exact Mass376.14
IUPAC Name2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1
InChIInChI=1S/C20H19F3N2O2/c21-20(22,23)17-6-2-1-4-15(17)12-8-13-10-25(11-14(13)9-12)18-16(19(26)27)5-3-7-24-18/h1-7,12-14H,8-11H2,(H,26,27)/t12?,13-,14+
InChIKeyBSXKTBKMOAUEQI-AGUYFDCRSA-N
XLogP4.43
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.38
LogP ≤ 54.43
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]pyridine-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]pyridine-3-carboxylic acid (CID 118674754) is 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-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]pyridine-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]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1C[C@H]2CC(c3ccccc3C(F)(F)F)C[C@H]2C1.
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]pyridine-3-carboxylic acid?
The InChIKey is BSXKTBKMOAUEQI-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H19F3N2O2/c21-20(22,23)17-6-2-1-4-15(17)12-8-13-10-25(11-14(13)9-12)18-16(19(26)27)5-3-7-24-18/h1-7,12-14H,8-11H2,(H,26,27)/t12?,13-,14+.
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]pyridine-3-carboxylic acid?
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyridine-3-carboxylic acid has a molecular weight of 376.38 g/mol, XLogP of 4.43, 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]pyridine-3-carboxylic acid is sourced from PubChem (CID 118674754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).