N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide

C19H17F3N8O2 — CID 146440136

IUPACN'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide
SMILESN/C(=N\N(N)CC(F)(F)F)c1ccc(C2C(=O)NC(=O)N2c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C19H17F3N8O2/c20-19(21,22)8-29(24)28-16(23)11-3-1-10(2-4-11)15-17(31)27-18(32)30(15)12-5-6-13-14(7-12)26-9-25-13/h1-7,9,15H,8,24H2,(H2,23,28)(H,25,26)(H,27,31,32)
InChIKeyHAVSBINYJAAIMZ-UHFFFAOYSA-N
MW446.39 g/mol
LogP1.72
Rot. Bonds5

About N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide

N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide (PubChem CID 146440136) has the molecular formula C19H17F3N8O2 and a molecular weight of 446.39 g/mol. Its IUPAC name is N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide
PubChem CID146440136
Molecular FormulaC19H17F3N8O2
Molecular Weight446.39 g/mol
Exact Mass446.14
IUPAC NameN'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide
SMILESN/C(=N\N(N)CC(F)(F)F)c1ccc(C2C(=O)NC(=O)N2c2ccc3nc[nH]c3c2)cc1
InChIInChI=1S/C19H17F3N8O2/c20-19(21,22)8-29(24)28-16(23)11-3-1-10(2-4-11)15-17(31)27-18(32)30(15)12-5-6-13-14(7-12)26-9-25-13/h1-7,9,15H,8,24H2,(H2,23,28)(H,25,26)(H,27,31,32)
InChIKeyHAVSBINYJAAIMZ-UHFFFAOYSA-N
XLogP1.72
TPSA145.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.39
LogP ≤ 51.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3H-benzimidazol-5-yl)-5-[4-[5-(trifluoromethyl)-1H-imidazol-2-yl]phenyl]imidazolidine-2,4-dione
CID 146438996
1-(3H-benzimidazol-5-yl)-5-[4-(2-propan-2-yltetrazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 146422657
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-5-(trifluoromethyl)phenyl]imidazolidine-2,4-dione
CID 46181119
1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione
CID 146439064
1-(3H-benzimidazol-5-yl)-5-[4-(2-cyclopropyl-1H-imidazol-5-yl)phenyl]imidazolidine-2,4-dione
CID 146439000
1-(3H-benzimidazol-5-yl)-5-[2-fluoro-4-[5-(trifluoromethyl)thiophen-2-yl]phenyl]imidazolidine-2,4-dione
CID 146438895
1-(3H-benzimidazol-5-yl)-4-benzylimino-5-(4-chlorophenyl)imidazolidin-2-one
CID 135923017
1-(3H-benzimidazol-5-yl)-3-methylimino-4-propan-2-ylidene-5-(4-propoxyphenyl)pyrrolidin-2-one;ethane;N-methylmethanamine;2-methylpropane
CID 155576618
1-(3H-benzimidazol-5-yl)-5-(4-chloro-3-methylphenyl)-4-sulfanylideneimidazolidin-2-one
CID 46181575
5-(3H-benzimidazol-5-yl)-1-cyclobutyl-3-methyl-4-(4-propoxyphenyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 155576506
1-(3H-benzimidazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]-4-butanoylpyrrolidine-2,3-dione
CID 123182617
1-(3H-benzimidazol-5-yl)-5-[4-[5-(trifluoromethyl)-1H-pyrrol-3-yl]phenyl]imidazolidin-2-one
CID 146439010

Frequently Asked Questions

What is the IUPAC name of N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide?
The IUPAC name of N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide (CID 146440136) is N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide.
What is the SMILES notation for N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide?
The canonical SMILES for N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide is N/C(=N\N(N)CC(F)(F)F)c1ccc(C2C(=O)NC(=O)N2c2ccc3nc[nH]c3c2)cc1.
What is the InChIKey of N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide?
The InChIKey is HAVSBINYJAAIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N8O2/c20-19(21,22)8-29(24)28-16(23)11-3-1-10(2-4-11)15-17(31)27-18(32)30(15)12-5-6-13-14(7-12)26-9-25-13/h1-7,9,15H,8,24H2,(H2,23,28)(H,25,26)(H,27,31,32).
What are the key properties of N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide?
N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide has a molecular weight of 446.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino(2,2,2-trifluoroethyl)amino]-4-[3-(3H-benzimidazol-5-yl)-2,5-dioxoimidazolidin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 146440136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).