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

C22H24F3N3O2 — CID 118674788

IUPAC2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C22H24F3N3O2/c1-12(2)18-9-19(20(29)30)27-21(26-18)28-10-14-7-13(8-15(14)11-28)16-5-3-4-6-17(16)22(23,24)25/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,29,30)/t13?,14-,15+
InChIKeyPLXCPNJNLUUBQE-GOOCMWNKSA-N
MW419.45 g/mol
LogP4.95
Rot. Bonds4

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

2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid (PubChem CID 118674788) has the molecular formula C22H24F3N3O2 and a molecular weight of 419.45 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]-6-propan-2-ylpyrimidine-4-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]-6-propan-2-ylpyrimidine-4-carboxylic acid
PubChem CID118674788
Molecular FormulaC22H24F3N3O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC Name2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid
SMILESCC(C)c1cc(C(=O)O)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIInChI=1S/C22H24F3N3O2/c1-12(2)18-9-19(20(29)30)27-21(26-18)28-10-14-7-13(8-15(14)11-28)16-5-3-4-6-17(16)22(23,24)25/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,29,30)/t13?,14-,15+
InChIKeyPLXCPNJNLUUBQE-GOOCMWNKSA-N
XLogP4.95
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 54.95
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]-6-propan-2-ylpyrimidine-4-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]-6-propan-2-ylpyrimidine-4-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]-6-propan-2-ylpyrimidine-4-carboxylic acid (CID 118674788) is 2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-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]-6-propan-2-ylpyrimidine-4-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]-6-propan-2-ylpyrimidine-4-carboxylic acid is CC(C)c1cc(C(=O)O)nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)n1.
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]-6-propan-2-ylpyrimidine-4-carboxylic acid?
The InChIKey is PLXCPNJNLUUBQE-GOOCMWNKSA-N. The full InChI is InChI=1S/C22H24F3N3O2/c1-12(2)18-9-19(20(29)30)27-21(26-18)28-10-14-7-13(8-15(14)11-28)16-5-3-4-6-17(16)22(23,24)25/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,29,30)/t13?,14-,15+.
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]-6-propan-2-ylpyrimidine-4-carboxylic acid?
2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-propan-2-ylpyrimidine-4-carboxylic acid has a molecular weight of 419.45 g/mol, XLogP of 4.95, 4 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]-6-propan-2-ylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 118674788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).