[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium

C24H25ClF3N6O+ — CID 142988440

IUPAC[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
SMILESN#CN/C(=N\CC(C(=[NH2+])c1ccc(C(F)(F)F)cc1)N1CCCC1=O)NCCc1ccccc1Cl
InChIInChI=1S/C24H24ClF3N6O/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)/p+1
InChIKeyZFXGDBMUPNAVSV-UHFFFAOYSA-O
MW505.95 g/mol
LogP2.16
Rot. Bonds8

About [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium

[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium (PubChem CID 142988440) has the molecular formula C24H25ClF3N6O+ and a molecular weight of 505.95 g/mol. Its IUPAC name is [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium.

Molecular Properties

Compound Name[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
PubChem CID142988440
Molecular FormulaC24H25ClF3N6O+
Molecular Weight505.95 g/mol
Exact Mass505.17
IUPAC Name[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium
SMILESN#CN/C(=N\CC(C(=[NH2+])c1ccc(C(F)(F)F)cc1)N1CCCC1=O)NCCc1ccccc1Cl
InChIInChI=1S/C24H24ClF3N6O/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)/p+1
InChIKeyZFXGDBMUPNAVSV-UHFFFAOYSA-O
XLogP2.16
TPSA106.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.95
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium 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-3-[2-(2-fluorophenyl)ethyl]-2-[3-imino-2-(2-oxopyrrolidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propyl]guanidine
CID 162580555
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
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)pentyl]guanidine;hydroiodide
CID 111175538
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
(2S)-N-[3-[(2-chlorophenyl)methylsulfanyl]propyl]-2-(2-oxopyrrolidin-1-yl)propanamide
CID 99946891
2-(2-oxopiperidin-1-yl)-2-phenyl-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]acetamide
CID 56505315
4-[(2-oxopyrrolidin-1-yl)methyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 51195842
4-[[amino(pyrrolidin-1-yl)methylidene]amino]-N-[2-(2-chlorophenyl)ethyl]benzamide
CID 67613976
N'-[(2-bromophenyl)methyl]-N-cyano-4-(2-oxopyrrolidin-1-yl)-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole-2-carboximidamide
CID 142988472
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111882274
1-[2-(2-chlorophenyl)ethyl]-3-ethyl-2-[2-methyl-3-(4-methylpiperazin-1-yl)propyl]guanidine
CID 111883291

Frequently Asked Questions

What is the IUPAC name of [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
The IUPAC name of [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium (CID 142988440) is [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium.
What is the SMILES notation for [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
The canonical SMILES for [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium is N#CN/C(=N\CC(C(=[NH2+])c1ccc(C(F)(F)F)cc1)N1CCCC1=O)NCCc1ccccc1Cl.
What is the InChIKey of [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
The InChIKey is ZFXGDBMUPNAVSV-UHFFFAOYSA-O. The full InChI is InChI=1S/C24H24ClF3N6O/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)/p+1.
What are the key properties of [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium?
[3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium has a molecular weight of 505.95 g/mol, XLogP of 2.16, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[2-(2-chlorophenyl)ethylamino]-(cyanoamino)methylidene]amino]-2-(2-oxopyrrolidin-1-yl)-1-[4-(trifluoromethyl)phenyl]propylidene]azanium is sourced from PubChem (CID 142988440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).