(3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid

C20H23ClF3N3O3 — CID 155832513

IUPAC(3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
SMILESCC1=N[C@@]2(CC[C@@H]3CN(Cc4cccc(Cl)c4)C[C@@H]32)C(=O)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22ClN3O.C2HF3O2/c1-12-20-18(17(23)21(12)2)7-6-14-10-22(11-16(14)18)9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-11H2,1-2H3;(H,6,7)/t14-,16+,18-;/m1./s1
InChIKeyTWGOLIZVCBMEDC-RLOSDUHESA-N
MW445.87 g/mol
LogP3.44
Rot. Bonds2

About (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid

(3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid (PubChem CID 155832513) has the molecular formula C20H23ClF3N3O3 and a molecular weight of 445.87 g/mol. Its IUPAC name is (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
PubChem CID155832513
Molecular FormulaC20H23ClF3N3O3
Molecular Weight445.87 g/mol
Exact Mass445.14
IUPAC Name(3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid
SMILESCC1=N[C@@]2(CC[C@@H]3CN(Cc4cccc(Cl)c4)C[C@@H]32)C(=O)N1C.O=C(O)C(F)(F)F
InChIInChI=1S/C18H22ClN3O.C2HF3O2/c1-12-20-18(17(23)21(12)2)7-6-14-10-22(11-16(14)18)9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-11H2,1-2H3;(H,6,7)/t14-,16+,18-;/m1./s1
InChIKeyTWGOLIZVCBMEDC-RLOSDUHESA-N
XLogP3.44
TPSA73.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.87
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid (CID 155832513) is (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid is CC1=N[C@@]2(CC[C@@H]3CN(Cc4cccc(Cl)c4)C[C@@H]32)C(=O)N1C.O=C(O)C(F)(F)F.
What is the InChIKey of (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
The InChIKey is TWGOLIZVCBMEDC-RLOSDUHESA-N. The full InChI is InChI=1S/C18H22ClN3O.C2HF3O2/c1-12-20-18(17(23)21(12)2)7-6-14-10-22(11-16(14)18)9-13-4-3-5-15(19)8-13;3-2(4,5)1(6)7/h3-5,8,14,16H,6-7,9-11H2,1-2H3;(H,6,7)/t14-,16+,18-;/m1./s1.
What are the key properties of (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid?
(3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid has a molecular weight of 445.87 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,6aS)-2-[(3-chlorophenyl)methyl]-2',3'-dimethylspiro[1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrole-4,5'-imidazole]-4'-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).