4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide

C20H19ClF3N5O2 — CID 151603861

IUPAC4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide
SMILESCOc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCC(=O)N=C(N)N)cc1Cl
InChIInChI=1S/C20H19ClF3N5O2/c1-31-16-7-4-11(9-13(16)21)18-27-14-10-12(20(22,23)24)5-6-15(14)29(18)8-2-3-17(30)28-19(25)26/h4-7,9-10H,2-3,8H2,1H3,(H4,25,26,28,30)
InChIKeyQLBCKORVFPIFOE-UHFFFAOYSA-N
MW453.85 g/mol
LogP3.96
Rot. Bonds6

About 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide

4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide (PubChem CID 151603861) has the molecular formula C20H19ClF3N5O2 and a molecular weight of 453.85 g/mol. Its IUPAC name is 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide.

Molecular Properties

Compound Name4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide
PubChem CID151603861
Molecular FormulaC20H19ClF3N5O2
Molecular Weight453.85 g/mol
Exact Mass453.12
IUPAC Name4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide
SMILESCOc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCC(=O)N=C(N)N)cc1Cl
InChIInChI=1S/C20H19ClF3N5O2/c1-31-16-7-4-11(9-13(16)21)18-27-14-10-12(20(22,23)24)5-6-15(14)29(18)8-2-3-17(30)28-19(25)26/h4-7,9-10H,2-3,8H2,1H3,(H4,25,26,28,30)
InChIKeyQLBCKORVFPIFOE-UHFFFAOYSA-N
XLogP3.96
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.85
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-[1-dodecyl-6-(trifluoromethyl)benzimidazol-2-yl]aniline
CID 23460571
methyl 4-[1-[(4-chlorophenyl)methyl]-5-(trifluoromethyl)benzimidazol-2-yl]benzoate
CID 4915364
1-butyl-5-methoxy-2-[3-(trifluoromethyl)phenyl]benzimidazole
CID 134083798
2-phenyl-1-propyl-5-(trifluoromethyl)benzimidazole
CID 46310703
2-[2-(3,4-dimethoxyphenyl)benzimidazol-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 17032986
1-(3-methoxypropyl)-2-(2-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46308540
1-benzyl-2-(4-methylphenyl)-5-(trifluoromethyl)benzimidazole
CID 46310977
3-ethoxy-5-methylsulfonyl-6-[1-methyl-5-(trifluoromethyl)benzimidazol-2-yl]pyridine-2-carboxamide
CID 175931774
methyl 3-butyl-2-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylate
CID 122212672
[2-chloro-4-(trifluoromethyl)phenyl] carbamate
CID 68755563
ethyl 4-[5-[1-benzyl-5-(trifluoromethyl)benzimidazol-2-yl]furan-2-yl]benzoate
CID 4846937
1-butyl-2-(3,4-dichlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 16679436

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide?
The IUPAC name of 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide (CID 151603861) is 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide.
What is the SMILES notation for 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide?
The canonical SMILES for 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide is COc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCC(=O)N=C(N)N)cc1Cl.
What is the InChIKey of 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide?
The InChIKey is QLBCKORVFPIFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N5O2/c1-31-16-7-4-11(9-13(16)21)18-27-14-10-12(20(22,23)24)5-6-15(14)29(18)8-2-3-17(30)28-19(25)26/h4-7,9-10H,2-3,8H2,1H3,(H4,25,26,28,30).
What are the key properties of 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide?
4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide has a molecular weight of 453.85 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-chloro-4-methoxyphenyl)-5-(trifluoromethyl)benzimidazol-1-yl]-N-(diaminomethylidene)butanamide is sourced from PubChem (CID 151603861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).