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

C20H20F3N3O2 — CID 122182539

IUPAC2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C(=O)O
InChIInChI=1S/C20H20F3N3O2/c1-11-16(18(27)28)8-24-19(25-11)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-17(15)20(21,22)23/h2-5,8,12-14H,6-7,9-10H2,1H3,(H,27,28)/t12?,13-,14+
InChIKeyWWYOBWAZNBTSNL-AGUYFDCRSA-N
MW391.39 g/mol
LogP4.13
Rot. Bonds3

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

2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 122182539) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid
PubChem CID122182539
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid
SMILESCc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C(=O)O
InChIInChI=1S/C20H20F3N3O2/c1-11-16(18(27)28)8-24-19(25-11)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-17(15)20(21,22)23/h2-5,8,12-14H,6-7,9-10H2,1H3,(H,27,28)/t12?,13-,14+
InChIKeyWWYOBWAZNBTSNL-AGUYFDCRSA-N
XLogP4.13
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid (CID 122182539) is 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid is Cc1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C(=O)O.
What is the InChIKey of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is WWYOBWAZNBTSNL-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-11-16(18(27)28)8-24-19(25-11)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-17(15)20(21,22)23/h2-5,8,12-14H,6-7,9-10H2,1H3,(H,27,28)/t12?,13-,14+.
What are the key properties of 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid?
2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 391.39 g/mol, XLogP of 4.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 122182539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).