N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C23H27F6N3O — CID 123454253

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCC=CC=C(C)CN1CC2CN(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C23H27F6N3O/c1-3-4-5-15(2)10-31-11-17-13-32(14-18(17)12-31)21(33)30-9-16-6-19(22(24,25)26)8-20(7-16)23(27,28)29/h3-8,17-18H,9-14H2,1-2H3,(H,30,33)
InChIKeyVZKXSLHUEGDCMP-UHFFFAOYSA-N
MW475.48 g/mol
LogP5.32
Rot. Bonds5

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 123454253) has the molecular formula C23H27F6N3O and a molecular weight of 475.48 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
PubChem CID123454253
Molecular FormulaC23H27F6N3O
Molecular Weight475.48 g/mol
Exact Mass475.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
SMILESCC=CC=C(C)CN1CC2CN(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C1
InChIInChI=1S/C23H27F6N3O/c1-3-4-5-15(2)10-31-11-17-13-32(14-18(17)12-31)21(33)30-9-16-6-19(22(24,25)26)8-20(7-16)23(27,28)29/h3-8,17-18H,9-14H2,1-2H3,(H,30,33)
InChIKeyVZKXSLHUEGDCMP-UHFFFAOYSA-N
XLogP5.32
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide 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

(S)-N-(3-(trifluoromethyl)benzyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 44418534
(3aR,6aR)-N-benzyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxamide
CID 97377168
(3aR,6aR)-5-[(3-methylphenyl)methyl]-4-oxo-N-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 97507799
1-(1-Benzylpyrrolidin-3-yl)-3-[[3,5-bis(trifluoromethyl)phenyl]methyl]urea
CID 6734764
3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 72154148
1-Methyl-1-(3-pyrrolidin-1-ylpropyl)-3-[(2,3,4,6-tetrafluorophenyl)methyl]urea
CID 100687465
2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-(2-methylphenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 11319281
2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-N-methyl-4-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 11421810
(2R,3S)-N-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-2-(4-fluoro-2-methylphenyl)-N-methyl-3-(methylaminomethyl)pyrrolidine-1-carboxamide
CID 11432366
5-Benzyl-1-(4-fluoro-2-methyl-phenyl)-hexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide
CID 11444857
1-(4-Fluoro-2-methyl-phenyl)-hexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid [1-(3,5-bis-trifluoromethyl-phenyl)-ethyl]-methyl-amide
CID 11752675
(3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934031

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 123454253) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is CC=CC=C(C)CN1CC2CN(C(=O)NCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)CC2C1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
The InChIKey is VZKXSLHUEGDCMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F6N3O/c1-3-4-5-15(2)10-31-11-17-13-32(14-18(17)12-31)21(33)30-9-16-6-19(22(24,25)26)8-20(7-16)23(27,28)29/h3-8,17-18H,9-14H2,1-2H3,(H,30,33).
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 475.48 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 123454253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).