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

C21H22F3N3O2 — CID 118674740

IUPACmethyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C
InChIInChI=1S/C21H22F3N3O2/c1-12-9-25-20(26-18(12)19(28)29-2)27-10-14-7-13(8-15(14)11-27)16-5-3-4-6-17(16)21(22,23)24/h3-6,9,13-15H,7-8,10-11H2,1-2H3/t13?,14-,15+
InChIKeyUTDQPQALVYDFHH-GOOCMWNKSA-N
MW405.42 g/mol
LogP4.22
Rot. Bonds3

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

methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate (PubChem CID 118674740) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate
PubChem CID118674740
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Namemethyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate
SMILESCOC(=O)c1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C
InChIInChI=1S/C21H22F3N3O2/c1-12-9-25-20(26-18(12)19(28)29-2)27-10-14-7-13(8-15(14)11-27)16-5-3-4-6-17(16)21(22,23)24/h3-6,9,13-15H,7-8,10-11H2,1-2H3/t13?,14-,15+
InChIKeyUTDQPQALVYDFHH-GOOCMWNKSA-N
XLogP4.22
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate?
The IUPAC name of methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate (CID 118674740) is methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate is COC(=O)c1nc(N2C[C@H]3CC(c4ccccc4C(F)(F)F)C[C@H]3C2)ncc1C.
What is the InChIKey of methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate?
The InChIKey is UTDQPQALVYDFHH-GOOCMWNKSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-12-9-25-20(26-18(12)19(28)29-2)27-10-14-7-13(8-15(14)11-27)16-5-3-4-6-17(16)21(22,23)24/h3-6,9,13-15H,7-8,10-11H2,1-2H3/t13?,14-,15+.
What are the key properties of methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate?
methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3aR,6aS)-5-[2-(trifluoromethyl)phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 118674740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).