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

C22H24F3N3O — CID 52934029

IUPAC(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)20-8-6-16(7-9-20)10-26-21(29)28-14-18-12-27(13-19(18)15-28)11-17-4-2-1-3-5-17/h1-9,18-19H,10-15H2,(H,26,29)/t18-,19+
InChIKeyYXCQKAOOOVAARR-KDURUIRLSA-N
MW403.45 g/mol
LogP3.98
Rot. Bonds4

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

(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 52934029) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound Name(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID52934029
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)20-8-6-16(7-9-20)10-26-21(29)28-14-18-12-27(13-19(18)15-28)11-17-4-2-1-3-5-17/h1-9,18-19H,10-15H2,(H,26,29)/t18-,19+
InChIKeyYXCQKAOOOVAARR-KDURUIRLSA-N
XLogP3.98
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(3aR,8aR)-2-benzyl-3a-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide
CID 162589123
1-benzyl-3-[2-oxo-2-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethyl]urea
CID 42572867
N,4-dibenzylpiperazine-1-carboxamide;ethane
CID 91343107
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 14403378
1,3-thiazol-4-yl-[2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 134077489
(3aS,7aR)-2-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,7,7a-hexahydroisoindole
CID 57116775
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
(1S,5R)-8-amino-N-[(4-phenylphenyl)methyl]-3-azabicyclo[3.2.1]octane-3-carboxamide
CID 121494484
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 162370226
4-[[[3-[benzyl(methyl)amino]azetidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020404
(3S,4R)-1-benzyl-4-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 139593254

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 52934029) is (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is O=C(NCc1ccc(C(F)(F)F)cc1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is YXCQKAOOOVAARR-KDURUIRLSA-N. The full InChI is InChI=1S/C22H24F3N3O/c23-22(24,25)20-8-6-16(7-9-20)10-26-21(29)28-14-18-12-27(13-19(18)15-28)11-17-4-2-1-3-5-17/h1-9,18-19H,10-15H2,(H,26,29)/t18-,19+.
What are the key properties of (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
(3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 403.45 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 52934029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).