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

C20H20F3N3O2 — CID 118674749

IUPAC2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylic acid
SMILESCc1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIInChI=1S/C20H20F3N3O2/c1-11-8-24-19(25-17(11)18(27)28)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-16(15)20(21,22)23/h2-5,8,12-14H,6-7,9-10H2,1H3,(H,27,28)/t12?,13-,14+
InChIKeyPXPHVAUPBVENDI-AGUYFDCRSA-N
MW391.39 g/mol
LogP4.13
Rot. Bonds3

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

2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylic acid (PubChem CID 118674749) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 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]-5-methylpyrimidine-4-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]-5-methylpyrimidine-4-carboxylic acid
PubChem CID118674749
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylic acid
SMILESCc1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O
InChIInChI=1S/C20H20F3N3O2/c1-11-8-24-19(25-17(11)18(27)28)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-16(15)20(21,22)23/h2-5,8,12-14H,6-7,9-10H2,1H3,(H,27,28)/t12?,13-,14+
InChIKeyPXPHVAUPBVENDI-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-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylic acid with MolForge

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Related Compounds

2-((3aR,6aS)-5-(2-Trifluoromethylphenyl)octahydropyrrolo[3,4-c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid
CID 86297622
6-methyl-2-((3aR,5r,6aS)-5-(2-(trifluoromethyl)phenyl)hexahydrocyclopenta(c)pyrrol-2(1H)-yl)pyrimidine-4-carboxylic acid
CID 86304601
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-6-methylpyrimidine-4-carboxylic acid methyl ester
CID 86304602
6-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-4-methylpyridine-2-carboxylic acid
CID 117614487
2-((3aS,5beta,6aR)-5-(2-Trifluoromethylphenyl)octahydrocyclopenta[c]pyrrole-2-yl)-5,6-dimethylpyrimidine-4-carboxylic acid
CID 117614489
2-[(3aS,6aR)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]pyrimidine-4-carboxylic acid
CID 118674756
2-[(3aR,6aS)-5-[5-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 118674777
2-[(3aR,6aS)-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
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-(trifluoromethyl)pyrimidine-4-carboxylic acid
CID 118674806
6-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-3-methylpyridine-2-carboxylic acid
CID 122181977
2-[(3aR,6aS)-5-[3-fluoro-2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181984
2-[(3aR,6aS)-5-(2-chloro-5-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-6-methylpyrimidine-4-carboxylic acid
CID 122181985

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]-5-methylpyrimidine-4-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]-5-methylpyrimidine-4-carboxylic acid (CID 118674749) is 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-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]-5-methylpyrimidine-4-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]-5-methylpyrimidine-4-carboxylic acid is Cc1cnc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)nc1C(=O)O.
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]-5-methylpyrimidine-4-carboxylic acid?
The InChIKey is PXPHVAUPBVENDI-AGUYFDCRSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-11-8-24-19(25-17(11)18(27)28)26-9-13-6-12(7-14(13)10-26)15-4-2-3-5-16(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-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylic acid?
2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-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-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 118674749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).