2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide

C26H27Cl2F2N3O2 — CID 145206642

IUPAC2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide
SMILESC=CC(F)(F)c1cc(C)c2nc(Cc3c(Cl)ccc(C(=O)NC4CCC(O)CC4)c3Cl)n(C)c2c1
InChIInChI=1S/C26H27Cl2F2N3O2/c1-4-26(29,30)15-11-14(2)24-21(12-15)33(3)22(32-24)13-19-20(27)10-9-18(23(19)28)25(35)31-16-5-7-17(34)8-6-16/h4,9-12,16-17,34H,1,5-8,13H2,2-3H3,(H,31,35)
InChIKeyHZMXRXNCWZGJFV-UHFFFAOYSA-N
MW522.42 g/mol
LogP6.09
Rot. Bonds6

About 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide

2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide (PubChem CID 145206642) has the molecular formula C26H27Cl2F2N3O2 and a molecular weight of 522.42 g/mol. Its IUPAC name is 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide.

Molecular Properties

Compound Name2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide
PubChem CID145206642
Molecular FormulaC26H27Cl2F2N3O2
Molecular Weight522.42 g/mol
Exact Mass521.14
IUPAC Name2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide
SMILESC=CC(F)(F)c1cc(C)c2nc(Cc3c(Cl)ccc(C(=O)NC4CCC(O)CC4)c3Cl)n(C)c2c1
InChIInChI=1S/C26H27Cl2F2N3O2/c1-4-26(29,30)15-11-14(2)24-21(12-15)33(3)22(32-24)13-19-20(27)10-9-18(23(19)28)25(35)31-16-5-7-17(34)8-6-16/h4,9-12,16-17,34H,1,5-8,13H2,2-3H3,(H,31,35)
InChIKeyHZMXRXNCWZGJFV-UHFFFAOYSA-N
XLogP6.09
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.42
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide?
The IUPAC name of 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide (CID 145206642) is 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide.
What is the SMILES notation for 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide?
The canonical SMILES for 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide is C=CC(F)(F)c1cc(C)c2nc(Cc3c(Cl)ccc(C(=O)NC4CCC(O)CC4)c3Cl)n(C)c2c1.
What is the InChIKey of 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide?
The InChIKey is HZMXRXNCWZGJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2F2N3O2/c1-4-26(29,30)15-11-14(2)24-21(12-15)33(3)22(32-24)13-19-20(27)10-9-18(23(19)28)25(35)31-16-5-7-17(34)8-6-16/h4,9-12,16-17,34H,1,5-8,13H2,2-3H3,(H,31,35).
What are the key properties of 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide?
2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide has a molecular weight of 522.42 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-3-[[6-(1,1-difluoroprop-2-enyl)-1,4-dimethylbenzimidazol-2-yl]methyl]-N-(4-hydroxycyclohexyl)benzamide is sourced from PubChem (CID 145206642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).