5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine

C30H32ClF3N4O2 — CID 123981999

IUPAC5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
SMILESCC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCCNc4ccccc4Cl)ccc32)C1
InChIInChI=1S/C30H32ClF3N4O2/c1-29(2)15-5-6-21(19-29)38-27-14-13-23(39-17-16-35-25-8-4-3-7-24(25)31)18-26(27)37-28(38)36-20-9-11-22(12-10-20)40-30(32,33)34/h3-4,7-14,18,21,35H,5-6,15-17,19H2,1-2H3,(H,36,37)
InChIKeyUYBBHYSWKRDLLU-UHFFFAOYSA-N
MW573.06 g/mol
LogP8.96
Rot. Bonds9

About 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine

5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (PubChem CID 123981999) has the molecular formula C30H32ClF3N4O2 and a molecular weight of 573.06 g/mol. Its IUPAC name is 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.

Molecular Properties

Compound Name5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
PubChem CID123981999
Molecular FormulaC30H32ClF3N4O2
Molecular Weight573.06 g/mol
Exact Mass572.22
IUPAC Name5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine
SMILESCC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCCNc4ccccc4Cl)ccc32)C1
InChIInChI=1S/C30H32ClF3N4O2/c1-29(2)15-5-6-21(19-29)38-27-14-13-23(39-17-16-35-25-8-4-3-7-24(25)31)18-26(27)37-28(38)36-20-9-11-22(12-10-20)40-30(32,33)34/h3-4,7-14,18,21,35H,5-6,15-17,19H2,1-2H3,(H,36,37)
InChIKeyUYBBHYSWKRDLLU-UHFFFAOYSA-N
XLogP8.96
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.06
LogP ≤ 58.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The IUPAC name of 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine (CID 123981999) is 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine.
What is the SMILES notation for 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The canonical SMILES for 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is CC1(C)CCCC(n2c(Nc3ccc(OC(F)(F)F)cc3)nc3cc(OCCNc4ccccc4Cl)ccc32)C1.
What is the InChIKey of 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
The InChIKey is UYBBHYSWKRDLLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N4O2/c1-29(2)15-5-6-21(19-29)38-27-14-13-23(39-17-16-35-25-8-4-3-7-24(25)31)18-26(27)37-28(38)36-20-9-11-22(12-10-20)40-30(32,33)34/h3-4,7-14,18,21,35H,5-6,15-17,19H2,1-2H3,(H,36,37).
What are the key properties of 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine?
5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine has a molecular weight of 573.06 g/mol, XLogP of 8.96, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2-chloroanilino)ethoxy]-1-(3,3-dimethylcyclohexyl)-N-[4-(trifluoromethoxy)phenyl]benzimidazol-2-amine is sourced from PubChem (CID 123981999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).