N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide

C24H30FN3O2 — CID 91494773

IUPACN-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NCc2ccc(N3CCC4CNCC43)c(F)c2)cc1
InChIInChI=1S/C24H30FN3O2/c1-2-3-12-30-20-7-5-18(6-8-20)24(29)27-14-17-4-9-22(21(25)13-17)28-11-10-19-15-26-16-23(19)28/h4-9,13,19,23,26H,2-3,10-12,14-16H2,1H3,(H,27,29)
InChIKeyRSLOORZCKYATQV-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.73
Rot. Bonds8

About N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide

N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide (PubChem CID 91494773) has the molecular formula C24H30FN3O2 and a molecular weight of 411.52 g/mol. Its IUPAC name is N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide.

Molecular Properties

Compound NameN-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide
PubChem CID91494773
Molecular FormulaC24H30FN3O2
Molecular Weight411.52 g/mol
Exact Mass411.23
IUPAC NameN-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide
SMILESCCCCOc1ccc(C(=O)NCc2ccc(N3CCC4CNCC43)c(F)c2)cc1
InChIInChI=1S/C24H30FN3O2/c1-2-3-12-30-20-7-5-18(6-8-20)24(29)27-14-17-4-9-22(21(25)13-17)28-11-10-19-15-26-16-23(19)28/h4-9,13,19,23,26H,2-3,10-12,14-16H2,1H3,(H,27,29)
InChIKeyRSLOORZCKYATQV-UHFFFAOYSA-N
XLogP3.73
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide 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 N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide?
The IUPAC name of N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide (CID 91494773) is N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide.
What is the SMILES notation for N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide?
The canonical SMILES for N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide is CCCCOc1ccc(C(=O)NCc2ccc(N3CCC4CNCC43)c(F)c2)cc1.
What is the InChIKey of N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide?
The InChIKey is RSLOORZCKYATQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30FN3O2/c1-2-3-12-30-20-7-5-18(6-8-20)24(29)27-14-17-4-9-22(21(25)13-17)28-11-10-19-15-26-16-23(19)28/h4-9,13,19,23,26H,2-3,10-12,14-16H2,1H3,(H,27,29).
What are the key properties of N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide?
N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide has a molecular weight of 411.52 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl)-3-fluorophenyl]methyl]-4-butoxybenzamide is sourced from PubChem (CID 91494773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).