(3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C21H23ClFN3O — CID 52934030

IUPAC(3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H23ClFN3O/c22-19-8-16(6-7-20(19)23)9-24-21(27)26-13-17-11-25(12-18(17)14-26)10-15-4-2-1-3-5-15/h1-8,17-18H,9-14H2,(H,24,27)/t17-,18+
InChIKeyIKKXXNNIZQAQIF-HDICACEKSA-N
MW387.89 g/mol
LogP3.75
Rot. Bonds4

About (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

(3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 52934030) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID52934030
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC Name(3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(Cl)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H23ClFN3O/c22-19-8-16(6-7-20(19)23)9-24-21(27)26-13-17-11-25(12-18(17)14-26)10-15-4-2-1-3-5-15/h1-8,17-18H,9-14H2,(H,24,27)/t17-,18+
InChIKeyIKKXXNNIZQAQIF-HDICACEKSA-N
XLogP3.75
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 52934030) is (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(NCc1ccc(F)c(Cl)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is IKKXXNNIZQAQIF-HDICACEKSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c22-19-8-16(6-7-20(19)23)9-24-21(27)26-13-17-11-25(12-18(17)14-26)10-15-4-2-1-3-5-15/h1-8,17-18H,9-14H2,(H,24,27)/t17-,18+.
What are the key properties of (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-N-[(3-chloro-4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 52934030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).