[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone

C23H27F3N4O — CID 69149268

IUPAC[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone
SMILESNc1cccc(C(F)(F)F)c1C(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1
InChIInChI=1S/C23H27F3N4O/c24-23(25,26)18-7-4-8-20(28)21(18)22(31)30-13-16-11-29(12-17(16)14-30)10-9-19(27)15-5-2-1-3-6-15/h1-8,16-17,19H,9-14,27-28H2/t16?,17?,19-/m0/s1
InChIKeyRTSNVLXUSXUWOX-TVPLGVNVSA-N
MW432.49 g/mol
LogP3.38
Rot. Bonds5

About [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone (PubChem CID 69149268) has the molecular formula C23H27F3N4O and a molecular weight of 432.49 g/mol. Its IUPAC name is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone
PubChem CID69149268
Molecular FormulaC23H27F3N4O
Molecular Weight432.49 g/mol
Exact Mass432.21
IUPAC Name[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone
SMILESNc1cccc(C(F)(F)F)c1C(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1
InChIInChI=1S/C23H27F3N4O/c24-23(25,26)18-7-4-8-20(28)21(18)22(31)30-13-16-11-29(12-17(16)14-30)10-9-19(27)15-5-2-1-3-6-15/h1-8,16-17,19H,9-14,27-28H2/t16?,17?,19-/m0/s1
InChIKeyRTSNVLXUSXUWOX-TVPLGVNVSA-N
XLogP3.38
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone with MolForge

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Related Compounds

[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dichlorophenyl)methanone
CID 69147102
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-phenylmethanone
CID 69148788
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methoxyphenyl)methanone
CID 69148060
N-[3-[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carbonyl]phenyl]acetamide
CID 69147922
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 69149237
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(1-benzothiophen-3-yl)methanone
CID 69149957
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-3-methylbutanamide;2,2,2-trifluoroacetic acid
CID 11527090
[2-[(3S)-3-amino-3-pyridin-2-ylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2,6-dimethylphenyl)methanone
CID 68580342
N-[3-[(3aS)-5-(2,6-dimethylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-(dimethylamino)acetamide;2,2,2-trifluoroacetic acid
CID 11592286
N-[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]-2-phenylacetamide
CID 69146086
[3-[(3aS)-5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamic acid;cycloheptane
CID 69149195
4-[[(1S)-3-[5-(2-chloro-6-fluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]amino]-4-oxobutanoic acid
CID 69148907

Frequently Asked Questions

What is the IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone (CID 69149268) is [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone is Nc1cccc(C(F)(F)F)c1C(=O)N1CC2CN(CC[C@H](N)c3ccccc3)CC2C1.
What is the InChIKey of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone?
The InChIKey is RTSNVLXUSXUWOX-TVPLGVNVSA-N. The full InChI is InChI=1S/C23H27F3N4O/c24-23(25,26)18-7-4-8-20(28)21(18)22(31)30-13-16-11-29(12-17(16)14-30)10-9-19(27)15-5-2-1-3-6-15/h1-8,16-17,19H,9-14,27-28H2/t16?,17?,19-/m0/s1.
What are the key properties of [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone?
[2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone has a molecular weight of 432.49 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3S)-3-amino-3-phenylpropyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-[2-amino-6-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 69149268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).