1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid

C23H26F3N3O3 — CID 172897123

IUPAC1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
SMILESCCC(=O)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)nc3)C[C@@H]2[C@H]1c1ccccc1.O=CO
InChIInChI=1S/C22H24F3N3O.CH2O2/c1-2-20(29)28-13-17-12-27(11-15-8-9-19(26-10-15)22(23,24)25)14-18(17)21(28)16-6-4-3-5-7-16;2-1-3/h3-10,17-18,21H,2,11-14H2,1H3;1H,(H,2,3)/t17-,18-,21+;/m0./s1
InChIKeyZOGHGCCXGXSNNI-ZTLGLYPESA-N
MW449.47 g/mol
LogP3.84
Rot. Bonds4

About 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid

1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid (PubChem CID 172897123) has the molecular formula C23H26F3N3O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid.

Molecular Properties

Compound Name1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
PubChem CID172897123
Molecular FormulaC23H26F3N3O3
Molecular Weight449.47 g/mol
Exact Mass449.19
IUPAC Name1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid
SMILESCCC(=O)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)nc3)C[C@@H]2[C@H]1c1ccccc1.O=CO
InChIInChI=1S/C22H24F3N3O.CH2O2/c1-2-20(29)28-13-17-12-27(11-15-8-9-19(26-10-15)22(23,24)25)14-18(17)21(28)16-6-4-3-5-7-16;2-1-3/h3-10,17-18,21H,2,11-14H2,1H3;1H,(H,2,3)/t17-,18-,21+;/m0./s1
InChIKeyZOGHGCCXGXSNNI-ZTLGLYPESA-N
XLogP3.84
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3aS,4R,6aR)-4-(3-fluorophenyl)-N,N-dimethyl-2-[(6-methyl-3-pyridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;formic acid
CID 171708097
formic acid;methyl 4-[[(3aS,4R,6aR)-5-acetyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzoate
CID 171707394
(3S,3aS,6aR)-3-(4-methoxyphenyl)-2-methyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;hydrochloride
CID 171708057
[(3aR,4S,6aS)-4-phenyl-2-(1H-pyrazol-4-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone;formic acid
CID 172897446
1-[(3aR,4R,6aR)-2-(2-fluorophenyl)sulfonyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 171913808
2-[[(3aR,4R,6aS)-5-(cyclopentanecarbonyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]benzonitrile
CID 171912595
[(3aR,4S,6aS)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-cyclohexylmethanone
CID 171911549
1-[(3aR,4R,6aS)-4-phenyl-2-(1,3-thiazol-2-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethanone
CID 171908743
2-[2-[(3aR,4S,6aS)-4-phenyl-5-propanoyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-oxoethyl]-6-methylpyridazin-3-one
CID 170502917
1-[(3aR,4R,6aS)-4-(3-fluorophenyl)-2-quinolin-2-yl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
CID 170511285
1-[(3aR,4S,6aS)-2-([1,3]oxazolo[4,5-b]pyridin-2-ylmethyl)-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-methylbutan-1-one
CID 171907522
2-benzyl-5-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 175649956

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid?
The IUPAC name of 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid (CID 172897123) is 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid.
What is the SMILES notation for 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid?
The canonical SMILES for 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid is CCC(=O)N1C[C@@H]2CN(Cc3ccc(C(F)(F)F)nc3)C[C@@H]2[C@H]1c1ccccc1.O=CO.
What is the InChIKey of 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid?
The InChIKey is ZOGHGCCXGXSNNI-ZTLGLYPESA-N. The full InChI is InChI=1S/C22H24F3N3O.CH2O2/c1-2-20(29)28-13-17-12-27(11-15-8-9-19(26-10-15)22(23,24)25)14-18(17)21(28)16-6-4-3-5-7-16;2-1-3/h3-10,17-18,21H,2,11-14H2,1H3;1H,(H,2,3)/t17-,18-,21+;/m0./s1.
What are the key properties of 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid?
1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid has a molecular weight of 449.47 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4S,6aS)-4-phenyl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one;formic acid is sourced from PubChem (CID 172897123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).