1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine

C24H24F4N6O — CID 162580555

IUPAC1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1F)N1CCCC1=O
InChIInChI=1S/C24H24F4N6O/c25-19-5-2-1-4-16(19)11-12-31-23(33-15-29)32-14-20(34-13-3-6-21(34)35)22(30)17-7-9-18(10-8-17)24(26,27)28/h1-2,4-5,7-10,20,30H,3,6,11-14H2,(H2,31,32,33)/b30-22+
InChIKeySRWILFKQISTLSX-JBASAIQMSA-N
MW488.49 g/mol
LogP3.46
Rot. Bonds8

About 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine

1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine (PubChem CID 162580555) has the molecular formula C24H24F4N6O and a molecular weight of 488.49 g/mol. Its IUPAC name is 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine.

Molecular Properties

Compound Name1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
PubChem CID162580555
Molecular FormulaC24H24F4N6O
Molecular Weight488.49 g/mol
Exact Mass488.19
IUPAC Name1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1F)N1CCCC1=O
InChIInChI=1S/C24H24F4N6O/c25-19-5-2-1-4-16(19)11-12-31-23(33-15-29)32-14-20(34-13-3-6-21(34)35)22(30)17-7-9-18(10-8-17)24(26,27)28/h1-2,4-5,7-10,20,30H,3,6,11-14H2,(H2,31,32,33)/b30-22+
InChIKeySRWILFKQISTLSX-JBASAIQMSA-N
XLogP3.46
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.49
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine 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

1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-[2-(2-oxopyrrolidin-1-yl)ethyl]guanidine
CID 162580557
1-cyano-3-[2-(4-hydroxycyclohexa-1,5-dien-1-yl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 162580553
[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
CID 142988440
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362539
N-[2-(2-fluorophenyl)ethyl]-4-(2-oxopiperidin-1-yl)benzamide
CID 9490586
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111361482
[2-[2-(2-fluorophenyl)ethylamino]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 9009523
1-ethyl-3-[2-(2-fluorophenyl)ethyl]-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 111362017
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
1-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 111362589
N-[2-(2-fluorophenyl)ethyl]-4-(2,2,2-trifluoroethyl)-1,4-diazepane-1-carboxamide
CID 87000022
N-[2-[2-(hydroxymethyl)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 20533940

Frequently Asked Questions

What is the IUPAC name of 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The IUPAC name of 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine (CID 162580555) is 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine.
What is the SMILES notation for 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The canonical SMILES for 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1F)N1CCCC1=O.
What is the InChIKey of 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
The InChIKey is SRWILFKQISTLSX-JBASAIQMSA-N. The full InChI is InChI=1S/C24H24F4N6O/c25-19-5-2-1-4-16(19)11-12-31-23(33-15-29)32-14-20(34-13-3-6-21(34)35)22(30)17-7-9-18(10-8-17)24(26,27)28/h1-2,4-5,7-10,20,30H,3,6,11-14H2,(H2,31,32,33)/b30-22+.
What are the key properties of 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine?
1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine has a molecular weight of 488.49 g/mol, XLogP of 3.46, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine is sourced from PubChem (CID 162580555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).