N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide

C22H23ClF3N3O — CID 18734522

IUPACN-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide
SMILESCCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C22H23ClF3N3O/c1-3-5-11-28(22(30)20-15(24)7-8-16(25)21(20)26)13-19-27-17-9-6-14(23)12-18(17)29(19)10-4-2/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyHECCCPRUPPXEFA-UHFFFAOYSA-N
MW437.89 g/mol
LogP5.96
Rot. Bonds8

About N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide

N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide (PubChem CID 18734522) has the molecular formula C22H23ClF3N3O and a molecular weight of 437.89 g/mol. Its IUPAC name is N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide.

Molecular Properties

Compound NameN-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide
PubChem CID18734522
Molecular FormulaC22H23ClF3N3O
Molecular Weight437.89 g/mol
Exact Mass437.15
IUPAC NameN-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide
SMILESCCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1c(F)ccc(F)c1F
InChIInChI=1S/C22H23ClF3N3O/c1-3-5-11-28(22(30)20-15(24)7-8-16(25)21(20)26)13-19-27-17-9-6-14(23)12-18(17)29(19)10-4-2/h6-9,12H,3-5,10-11,13H2,1-2H3
InChIKeyHECCCPRUPPXEFA-UHFFFAOYSA-N
XLogP5.96
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide?
The IUPAC name of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide (CID 18734522) is N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide.
What is the SMILES notation for N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide?
The canonical SMILES for N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide is CCCCN(Cc1nc2ccc(Cl)cc2n1CCC)C(=O)c1c(F)ccc(F)c1F.
What is the InChIKey of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide?
The InChIKey is HECCCPRUPPXEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF3N3O/c1-3-5-11-28(22(30)20-15(24)7-8-16(25)21(20)26)13-19-27-17-9-6-14(23)12-18(17)29(19)10-4-2/h6-9,12H,3-5,10-11,13H2,1-2H3.
What are the key properties of N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide?
N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide has a molecular weight of 437.89 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-[(6-chloro-1-propylbenzimidazol-2-yl)methyl]-2,3,6-trifluorobenzamide is sourced from PubChem (CID 18734522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).