2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide

C22H27ClF3N3O4 — CID 22041626

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide
SMILESCc1cn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CCOC(F)(F)F
InChIInChI=1S/C22H27ClF3N3O4/c1-14-13-29(21(32)28(14)10-11-33-22(24,25)26)16-8-9-18(23)17(12-16)20(31)27-19(30)15-6-4-2-3-5-7-15/h8-9,12-13,15,19,30H,2-7,10-11H2,1H3,(H,27,31)
InChIKeyGWCKPPGUXTYOOU-UHFFFAOYSA-N
MW489.92 g/mol
LogP4.16
Rot. Bonds7

About 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide (PubChem CID 22041626) has the molecular formula C22H27ClF3N3O4 and a molecular weight of 489.92 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide
PubChem CID22041626
Molecular FormulaC22H27ClF3N3O4
Molecular Weight489.92 g/mol
Exact Mass489.16
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide
SMILESCc1cn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CCOC(F)(F)F
InChIInChI=1S/C22H27ClF3N3O4/c1-14-13-29(21(32)28(14)10-11-33-22(24,25)26)16-8-9-18(23)17(12-16)20(31)27-19(30)15-6-4-2-3-5-7-15/h8-9,12-13,15,19,30H,2-7,10-11H2,1H3,(H,27,31)
InChIKeyGWCKPPGUXTYOOU-UHFFFAOYSA-N
XLogP4.16
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.92
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide (CID 22041626) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide is Cc1cn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CCOC(F)(F)F.
What is the InChIKey of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
The InChIKey is GWCKPPGUXTYOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3N3O4/c1-14-13-29(21(32)28(14)10-11-33-22(24,25)26)16-8-9-18(23)17(12-16)20(31)27-19(30)15-6-4-2-3-5-7-15/h8-9,12-13,15,19,30H,2-7,10-11H2,1H3,(H,27,31).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide has a molecular weight of 489.92 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[4-methyl-2-oxo-3-[2-(trifluoromethoxy)ethyl]imidazol-1-yl]benzamide is sourced from PubChem (CID 22041626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).