2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

C20H20ClF3N6O2 — CID 11225163

IUPAC2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCON=C(N)N
InChIInChI=1S/C20H20ClF3N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
InChIKeyGKOBSEMUCNGNJM-UHFFFAOYSA-N
MW468.87 g/mol
LogP2.42
Rot. Bonds10

About 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide

2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (PubChem CID 11225163) has the molecular formula C20H20ClF3N6O2 and a molecular weight of 468.87 g/mol. Its IUPAC name is 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.

Molecular Properties

Compound Name2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
PubChem CID11225163
Molecular FormulaC20H20ClF3N6O2
Molecular Weight468.87 g/mol
Exact Mass468.13
IUPAC Name2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
SMILESN#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCON=C(N)N
InChIInChI=1S/C20H20ClF3N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30)
InChIKeyGKOBSEMUCNGNJM-UHFFFAOYSA-N
XLogP2.42
TPSA138.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.87
LogP ≤ 52.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide 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

2-[6-cyano-3-[[2,2-difluoro-2-(6-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide
CID 11259447
2-[6-cyano-3-[[2,2-difluoro-2-(2-methylsulfonylphenyl)ethyl]amino]-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;hydrochloride
CID 86595390
tert-butyl N-[2-[[2-[6-cyano-3-[[2,2-difluoro-2-(5-methyl-2-pyridinyl)ethyl]amino]-2-fluorophenyl]acetyl]amino]ethoxy]-N-[(E)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 162540878
N-[2-(diaminomethylideneamino)oxyethyl]-2-(2-hydroxy-6-methylphenyl)acetamide
CID 91173102
2-[6-chloro-3-[(2,2-difluoro-2-phenylethyl)amino]-2-fluorophenyl]acetamide;hydrochloride
CID 142661724
N-[2-(4-chloro-2-cyanoanilino)ethyl]-2-(3-fluorophenyl)acetamide
CID 133286036
N-[2-[[2-(3-chlorophenyl)acetyl]amino]ethyl]-2,2,2-trifluoroacetamide
CID 108932591
N-(5-bromo-2-cyanophenyl)-2-(3-chlorophenyl)acetamide
CID 104880434
N-[2-(3-chlorophenyl)-2,2-difluoroethyl]prop-2-enamide
CID 166772612
N-[2-(2-chloroethoxy)ethyl]-2-(3-chlorophenyl)acetamide
CID 114297493
2-[(2,2-difluoro-2-phenylethyl)amino]-5-fluorobenzonitrile
CID 116789232
2-[5-(benzylsulfonylamino)-2-chlorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide;2,2,2-trifluoroacetaldehyde
CID 158159915

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The IUPAC name of 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide (CID 11225163) is 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide.
What is the SMILES notation for 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The canonical SMILES for 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is N#Cc1ccc(NCC(F)(F)c2cccc(Cl)c2)c(F)c1CC(=O)NCCON=C(N)N.
What is the InChIKey of 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
The InChIKey is GKOBSEMUCNGNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N6O2/c21-14-3-1-2-13(8-14)20(23,24)11-29-16-5-4-12(10-25)15(18(16)22)9-17(31)28-6-7-32-30-19(26)27/h1-5,8,29H,6-7,9,11H2,(H,28,31)(H4,26,27,30).
What are the key properties of 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide?
2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide has a molecular weight of 468.87 g/mol, XLogP of 2.42, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(3-chlorophenyl)-2,2-difluoroethyl]amino]-6-cyano-2-fluorophenyl]-N-[2-(diaminomethylideneamino)oxyethyl]acetamide is sourced from PubChem (CID 11225163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).