methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

C32H34F6N2O4 — CID 126295171

IUPACmethyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@@H]21
InChIInChI=1S/C32H34F6N2O4/c1-29(2,3)17-13-15-22(16-14-17)40-26(41)23-24(27(40)42)30(39-25(23)28(43)44-4,18-5-9-20(10-6-18)31(33,34)35)19-7-11-21(12-8-19)32(36,37)38/h5-12,17,22-25,39H,13-16H2,1-4H3/t17?,22?,23-,24-,25+/m0/s1
InChIKeyKIRJMCUJQVBSNM-KBTKMPKRSA-N
MW624.62 g/mol
LogP6.32
Rot. Bonds4

About methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate

methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (PubChem CID 126295171) has the molecular formula C32H34F6N2O4 and a molecular weight of 624.62 g/mol. Its IUPAC name is methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
PubChem CID126295171
Molecular FormulaC32H34F6N2O4
Molecular Weight624.62 g/mol
Exact Mass624.24
IUPAC Namemethyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
SMILESCOC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@@H]21
InChIInChI=1S/C32H34F6N2O4/c1-29(2,3)17-13-15-22(16-14-17)40-26(41)23-24(27(40)42)30(39-25(23)28(43)44-4,18-5-9-20(10-6-18)31(33,34)35)19-7-11-21(12-8-19)32(36,37)38/h5-12,17,22-25,39H,13-16H2,1-4H3/t17?,22?,23-,24-,25+/m0/s1
InChIKeyKIRJMCUJQVBSNM-KBTKMPKRSA-N
XLogP6.32
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.62
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The IUPAC name of methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate (CID 126295171) is methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate.
What is the SMILES notation for methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The canonical SMILES for methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is COC(=O)[C@@H]1NC(c2ccc(C(F)(F)F)cc2)(c2ccc(C(F)(F)F)cc2)[C@@H]2C(=O)N(C3CCC(C(C)(C)C)CC3)C(=O)[C@@H]21.
What is the InChIKey of methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
The InChIKey is KIRJMCUJQVBSNM-KBTKMPKRSA-N. The full InChI is InChI=1S/C32H34F6N2O4/c1-29(2,3)17-13-15-22(16-14-17)40-26(41)23-24(27(40)42)30(39-25(23)28(43)44-4,18-5-9-20(10-6-18)31(33,34)35)19-7-11-21(12-8-19)32(36,37)38/h5-12,17,22-25,39H,13-16H2,1-4H3/t17?,22?,23-,24-,25+/m0/s1.
What are the key properties of methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate?
methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate has a molecular weight of 624.62 g/mol, XLogP of 6.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3aR,6aS)-5-(4-tert-butylcyclohexyl)-4,6-dioxo-3,3-bis[4-(trifluoromethyl)phenyl]-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate is sourced from PubChem (CID 126295171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).