2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride

C39H26Cl3F6N7O4 — CID 167667042

IUPAC2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1oncc1C(=O)Cc1ccc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C20H13ClF3N3O2.C14H9ClF3N3.C5H4ClNO2/c1-10-13(9-25-29-10)18(28)7-11-2-5-16-17(6-11)27-19(26-16)12-3-4-15(21)14(8-12)20(22,23)24;15-10-3-1-7(5-9(10)14(16,17)18)13-20-11-4-2-8(19)6-12(11)21-13;1-3-4(5(6)8)2-7-9-3/h2-6,8-9H,7H2,1H3,(H,26,27);1-6H,19H2,(H,20,21);2H,1H3
InChIKeySUFHQBMQUPCALL-UHFFFAOYSA-N
MW877.03 g/mol
LogP11.47
Rot. Bonds6

About 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride

2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride (PubChem CID 167667042) has the molecular formula C39H26Cl3F6N7O4 and a molecular weight of 877.03 g/mol. Its IUPAC name is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride.

Molecular Properties

Compound Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
PubChem CID167667042
Molecular FormulaC39H26Cl3F6N7O4
Molecular Weight877.03 g/mol
Exact Mass875.10
IUPAC Name2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride
SMILESCc1oncc1C(=O)Cc1ccc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1
InChIInChI=1S/C20H13ClF3N3O2.C14H9ClF3N3.C5H4ClNO2/c1-10-13(9-25-29-10)18(28)7-11-2-5-16-17(6-11)27-19(26-16)12-3-4-15(21)14(8-12)20(22,23)24;15-10-3-1-7(5-9(10)14(16,17)18)13-20-11-4-2-8(19)6-12(11)21-13;1-3-4(5(6)8)2-7-9-3/h2-6,8-9H,7H2,1H3,(H,26,27);1-6H,19H2,(H,20,21);2H,1H3
InChIKeySUFHQBMQUPCALL-UHFFFAOYSA-N
XLogP11.47
TPSA169.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.03
LogP ≤ 511.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The IUPAC name of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride (CID 167667042) is 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride.
What is the SMILES notation for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The canonical SMILES for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride is Cc1oncc1C(=O)Cc1ccc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1.Cc1oncc1C(=O)Cl.Nc1ccc2nc(-c3ccc(Cl)c(C(F)(F)F)c3)[nH]c2c1.
What is the InChIKey of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
The InChIKey is SUFHQBMQUPCALL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3O2.C14H9ClF3N3.C5H4ClNO2/c1-10-13(9-25-29-10)18(28)7-11-2-5-16-17(6-11)27-19(26-16)12-3-4-15(21)14(8-12)20(22,23)24;15-10-3-1-7(5-9(10)14(16,17)18)13-20-11-4-2-8(19)6-12(11)21-13;1-3-4(5(6)8)2-7-9-3/h2-6,8-9H,7H2,1H3,(H,26,27);1-6H,19H2,(H,20,21);2H,1H3.
What are the key properties of 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride?
2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride has a molecular weight of 877.03 g/mol, XLogP of 11.47, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-amine;2-[2-[4-chloro-3-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-1-(5-methyl-1,2-oxazol-4-yl)ethanone;5-methyl-1,2-oxazole-4-carbonyl chloride is sourced from PubChem (CID 167667042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).