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

C24H25F3N6O — CID 142988364

IUPAC1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1)N1CCCC1=O
InChIInChI=1S/C24H25F3N6O/c25-24(26,27)19-10-8-18(9-11-19)22(29)20(33-14-4-7-21(33)34)15-31-23(32-16-28)30-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20,29H,4,7,12-15H2,(H2,30,31,32)/b29-22+
InChIKeyOSHVQMYXRLPEKS-QUPMIFSKSA-N
MW470.50 g/mol
LogP3.32
Rot. Bonds8

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

1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine (PubChem CID 142988364) has the molecular formula C24H25F3N6O and a molecular weight of 470.50 g/mol. Its IUPAC name is 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine
PubChem CID142988364
Molecular FormulaC24H25F3N6O
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine
SMILES[H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1)N1CCCC1=O
InChIInChI=1S/C24H25F3N6O/c25-24(26,27)19-10-8-18(9-11-19)22(29)20(33-14-4-7-21(33)34)15-31-23(32-16-28)30-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20,29H,4,7,12-15H2,(H2,30,31,32)/b29-22+
InChIKeyOSHVQMYXRLPEKS-QUPMIFSKSA-N
XLogP3.32
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 53.32
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-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)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

8-benzyl-6-phenyl-2-(3,3,3-trifluoropropyl)-2,5-dihydro-1H-imidazo[1,2-a]pyrazin-7-ium-3-one
CID 123531536
N-cyano-5-(4-methylphenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(3,3,3-trifluoropropyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988285
[3-[(2-Methylcyclohexa-2,4-dien-1-yl)methylcarbamoylamino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
CID 142988287
N-cyano-5-(2,4-difluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988357
2-[(4-Chlorophenyl)methyl]-1-cyano-3-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 142988375
N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-N'-[2-(trifluoromethylsulfanyl)ethyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988385
1-[2-(2-Chlorophenyl)ethyl]-3-cyano-2-[3-(4-fluorophenyl)-3-imino-2-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 142988388
N'-[2-(3-chlorophenyl)ethyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988391
N-cyano-5-(4-fluorophenyl)-4-(2-oxopyrrolidin-1-yl)-N'-(2-phenylethyl)-3,4-dihydropyrazole-2-carboximidamide
CID 142988429
[3-[[[2-(2-Chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
CID 142988440
2-Benzyl-1-cyano-3-[3-imino-2-pyrrolidin-1-yl-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 142988483
[3-[[(Cyanoamino)-[2-(2-fluorophenyl)ethylamino]methylidene]amino]-1-(4-fluorophenyl)-2-(2-oxopyrrolidin-1-yl)propylidene]azanium
CID 142988486

Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine?
The IUPAC name of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine (CID 142988364) is 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine.
What is the SMILES notation for 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine?
The canonical SMILES for 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine is [H]/N=C(\c1ccc(C(F)(F)F)cc1)C(C/N=C(\NC#N)NCCc1ccccc1)N1CCCC1=O.
What is the InChIKey of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine?
The InChIKey is OSHVQMYXRLPEKS-QUPMIFSKSA-N. The full InChI is InChI=1S/C24H25F3N6O/c25-24(26,27)19-10-8-18(9-11-19)22(29)20(33-14-4-7-21(33)34)15-31-23(32-16-28)30-13-12-17-5-2-1-3-6-17/h1-3,5-6,8-11,20,29H,4,7,12-15H2,(H2,30,31,32)/b29-22+.
What are the key properties of 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine?
1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine has a molecular weight of 470.50 g/mol, XLogP of 3.32, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]-3-(2-phenylethyl)guanidine is sourced from PubChem (CID 142988364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).