6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one

C20H20Cl2F3N3O — CID 170023418

IUPAC6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2C[C@H]3CCC[C@@]3(C)C2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl2F3N3O/c1-11-26-17(27-9-12-5-4-8-19(12,2)10-27)15(20(23,24)25)18(29)28(11)14-7-3-6-13(21)16(14)22/h3,6-7,12H,4-5,8-10H2,1-2H3/t12-,19+/m1/s1
InChIKeyROYJFCWKPZHQBR-BLVKFPJESA-N
MW446.30 g/mol
LogP5.49
Rot. Bonds2

About 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one

6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one (PubChem CID 170023418) has the molecular formula C20H20Cl2F3N3O and a molecular weight of 446.30 g/mol. Its IUPAC name is 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one
PubChem CID170023418
Molecular FormulaC20H20Cl2F3N3O
Molecular Weight446.30 g/mol
Exact Mass445.09
IUPAC Name6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one
SMILESCc1nc(N2C[C@H]3CCC[C@@]3(C)C2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIInChI=1S/C20H20Cl2F3N3O/c1-11-26-17(27-9-12-5-4-8-19(12,2)10-27)15(20(23,24)25)18(29)28(11)14-7-3-6-13(21)16(14)22/h3,6-7,12H,4-5,8-10H2,1-2H3/t12-,19+/m1/s1
InChIKeyROYJFCWKPZHQBR-BLVKFPJESA-N
XLogP5.49
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.30
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one (CID 170023418) is 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one is Cc1nc(N2C[C@H]3CCC[C@@]3(C)C2)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl.
What is the InChIKey of 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is ROYJFCWKPZHQBR-BLVKFPJESA-N. The full InChI is InChI=1S/C20H20Cl2F3N3O/c1-11-26-17(27-9-12-5-4-8-19(12,2)10-27)15(20(23,24)25)18(29)28(11)14-7-3-6-13(21)16(14)22/h3,6-7,12H,4-5,8-10H2,1-2H3/t12-,19+/m1/s1.
What are the key properties of 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one?
6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 446.30 g/mol, XLogP of 5.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3aR,6aS)-3a-methyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-(2,3-dichlorophenyl)-2-methyl-5-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 170023418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).