2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

C21H26ClF3N4O — CID 59186833

IUPAC2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1C
InChIInChI=1S/C21H26ClF3N4O/c1-3-18-12(2)19(29-28-18)26-11-13-4-7-15(8-5-13)27-20(30)16-10-14(21(23,24)25)6-9-17(16)22/h6,9-10,13,15H,3-5,7-8,11H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyMEFJAWGYOSCWLG-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.35
Rot. Bonds6

About 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide

2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 59186833) has the molecular formula C21H26ClF3N4O and a molecular weight of 442.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID59186833
Molecular FormulaC21H26ClF3N4O
Molecular Weight442.91 g/mol
Exact Mass442.17
IUPAC Name2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1C
InChIInChI=1S/C21H26ClF3N4O/c1-3-18-12(2)19(29-28-18)26-11-13-4-7-15(8-5-13)27-20(30)16-10-14(21(23,24)25)6-9-17(16)22/h6,9-10,13,15H,3-5,7-8,11H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyMEFJAWGYOSCWLG-UHFFFAOYSA-N
XLogP5.35
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.91
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)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-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 59186833) is 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CCc1[nH]nc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)c1C.
What is the InChIKey of 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is MEFJAWGYOSCWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N4O/c1-3-18-12(2)19(29-28-18)26-11-13-4-7-15(8-5-13)27-20(30)16-10-14(21(23,24)25)6-9-17(16)22/h6,9-10,13,15H,3-5,7-8,11H2,1-2H3,(H,27,30)(H2,26,28,29).
What are the key properties of 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 442.91 g/mol, XLogP of 5.35, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[(5-ethyl-4-methyl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 59186833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).