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

C21H23F2N3O — CID 52934031

IUPAC(3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H23F2N3O/c22-19-7-6-16(8-20(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+
InChIKeyKXBGUSSCEOGFCC-HDICACEKSA-N
MW371.43 g/mol
LogP3.24
Rot. Bonds4

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

(3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 52934031) has the molecular formula C21H23F2N3O and a molecular weight of 371.43 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID52934031
Molecular FormulaC21H23F2N3O
Molecular Weight371.43 g/mol
Exact Mass371.18
IUPAC Name(3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(F)c(F)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C21H23F2N3O/c22-19-7-6-16(8-20(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+
InChIKeyKXBGUSSCEOGFCC-HDICACEKSA-N
XLogP3.24
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide with MolForge

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Related Compounds

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CID 16664965
(2S)-4-(2,5-difluorophenyl)-N,N-dimethyl-2-phenylpyrrolidine-1-carboxamide
CID 6102825
(S)-4-(2,5-difluorophenyl)-2-(3-(ethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430573
(S)-4-(2,5-difluorophenyl)-2-(3-(2-fluoroethylamino)propyl)-N,N-dimethyl-2-phenyl-2H-pyrrole-1(5H)-carboxamide
CID 44430574
Pyrrolidine-1-carboxylic acid biphenyl-2-ylmethyl-(S)-pyrrolidin-3-yl-amide
CID 44578265
(3aR*,6aR*)-2-benzyl-N-[3-(2-fluorophenyl)propyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide
CID 72939145
1,5-Dibenzyl-1,3,5-triazocane-2,4-dione
CID 10687375
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CID 45202534
N-cyclohexyl-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 45924410
N-benzyl-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 52934031) is (3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)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-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(NCc1ccc(F)c(F)c1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is KXBGUSSCEOGFCC-HDICACEKSA-N. The full InChI is InChI=1S/C21H23F2N3O/c22-19-7-6-16(8-20(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-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 371.43 g/mol, XLogP of 3.24, 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-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 52934031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).