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

C21H26ClF3N4O4 — CID 22041607

IUPAC2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide
SMILESCc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CCOC(F)(F)F
InChIInChI=1S/C21H26ClF3N4O4/c1-13-27-29(20(32)28(13)10-11-33-21(23,24)25)15-8-9-17(22)16(12-15)19(31)26-18(30)14-6-4-2-3-5-7-14/h8-9,12,14,18,30H,2-7,10-11H2,1H3,(H,26,31)
InChIKeyLFLUXPWQVTVYBP-UHFFFAOYSA-N
MW490.91 g/mol
LogP3.55
Rot. Bonds7

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

2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide (PubChem CID 22041607) has the molecular formula C21H26ClF3N4O4 and a molecular weight of 490.91 g/mol. Its IUPAC name is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide
PubChem CID22041607
Molecular FormulaC21H26ClF3N4O4
Molecular Weight490.91 g/mol
Exact Mass490.16
IUPAC Name2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide
SMILESCc1nn(-c2ccc(Cl)c(C(=O)NC(O)C3CCCCCC3)c2)c(=O)n1CCOC(F)(F)F
InChIInChI=1S/C21H26ClF3N4O4/c1-13-27-29(20(32)28(13)10-11-33-21(23,24)25)15-8-9-17(22)16(12-15)19(31)26-18(30)14-6-4-2-3-5-7-14/h8-9,12,14,18,30H,2-7,10-11H2,1H3,(H,26,31)
InChIKeyLFLUXPWQVTVYBP-UHFFFAOYSA-N
XLogP3.55
TPSA98.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.91
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide 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-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide (CID 22041607) is 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide is Cc1nn(-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-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide?
The InChIKey is LFLUXPWQVTVYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N4O4/c1-13-27-29(20(32)28(13)10-11-33-21(23,24)25)15-8-9-17(22)16(12-15)19(31)26-18(30)14-6-4-2-3-5-7-14/h8-9,12,14,18,30H,2-7,10-11H2,1H3,(H,26,31).
What are the key properties of 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide?
2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide has a molecular weight of 490.91 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[cycloheptyl(hydroxy)methyl]-5-[3-methyl-5-oxo-4-[2-(trifluoromethoxy)ethyl]-1,2,4-triazol-1-yl]benzamide is sourced from PubChem (CID 22041607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).