(3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid

C21H27F3N4O4 — CID 171321840

IUPAC(3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid
SMILESCn1ccnc1CN1CC[C@H]2[C@@H]1CCN2Cc1ccc(C(F)(F)F)cc1.O=CO.O=CO
InChIInChI=1S/C19H23F3N4.2CH2O2/c1-24-11-8-23-18(24)13-26-10-7-16-17(26)6-9-25(16)12-14-2-4-15(5-3-14)19(20,21)22;2*2-1-3/h2-5,8,11,16-17H,6-7,9-10,12-13H2,1H3;2*1H,(H,2,3)/t16-,17-;;/m0../s1
InChIKeyTWNVHJOOBHXEHZ-SZKOKKDDSA-N
MW456.47 g/mol
LogP2.69
Rot. Bonds4

About (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid

(3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid (PubChem CID 171321840) has the molecular formula C21H27F3N4O4 and a molecular weight of 456.47 g/mol. Its IUPAC name is (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid.

Molecular Properties

Compound Name(3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid
PubChem CID171321840
Molecular FormulaC21H27F3N4O4
Molecular Weight456.47 g/mol
Exact Mass456.20
IUPAC Name(3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid
SMILESCn1ccnc1CN1CC[C@H]2[C@@H]1CCN2Cc1ccc(C(F)(F)F)cc1.O=CO.O=CO
InChIInChI=1S/C19H23F3N4.2CH2O2/c1-24-11-8-23-18(24)13-26-10-7-16-17(26)6-9-25(16)12-14-2-4-15(5-3-14)19(20,21)22;2*2-1-3/h2-5,8,11,16-17H,6-7,9-10,12-13H2,1H3;2*1H,(H,2,3)/t16-,17-;;/m0../s1
InChIKeyTWNVHJOOBHXEHZ-SZKOKKDDSA-N
XLogP2.69
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-methylimidazol-2-yl)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 115580311
N-[2-(1-methylimidazol-2-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51102467
(2S,4S)-2-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 137340003
N-ethyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]cyclopropanecarboxamide
CID 42820525
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050
1-[(3aR,7aR)-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]prop-2-en-1-one
CID 155344442
(E)-N-[1-[(1-methylimidazol-2-yl)methyl]piperidin-4-yl]-N-[[4-[(2-methyl-4-pyridinyl)amino]phenyl]methyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 86274700
(3aS,5S,7aS)-1-[(1-methylimidazol-2-yl)methyl]-5-(prop-2-enoxymethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
CID 155840132
1-methyl-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]imidazole
CID 47124411
(2S)-4-[(4-fluorophenyl)methyl]-2-methyl-1-[(1-methylimidazol-2-yl)methyl]piperazine
CID 95297188
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 178143659
N-cyclopropyl-4-methyl-N-[[1-[[4-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]benzamide
CID 42820527

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid?
The IUPAC name of (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid (CID 171321840) is (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid.
What is the SMILES notation for (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid?
The canonical SMILES for (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid is Cn1ccnc1CN1CC[C@H]2[C@@H]1CCN2Cc1ccc(C(F)(F)F)cc1.O=CO.O=CO.
What is the InChIKey of (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid?
The InChIKey is TWNVHJOOBHXEHZ-SZKOKKDDSA-N. The full InChI is InChI=1S/C19H23F3N4.2CH2O2/c1-24-11-8-23-18(24)13-26-10-7-16-17(26)6-9-25(16)12-14-2-4-15(5-3-14)19(20,21)22;2*2-1-3/h2-5,8,11,16-17H,6-7,9-10,12-13H2,1H3;2*1H,(H,2,3)/t16-,17-;;/m0../s1.
What are the key properties of (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid?
(3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid has a molecular weight of 456.47 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-[(1-methylimidazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole;formic acid is sourced from PubChem (CID 171321840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).