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

C21H26ClF3N4O — CID 44815276

IUPAC2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC(C)c1cc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n[nH]1
InChIInChI=1S/C21H26ClF3N4O/c1-12(2)18-10-19(29-28-18)26-11-13-3-6-15(7-4-13)27-20(30)16-9-14(21(23,24)25)5-8-17(16)22/h5,8-10,12-13,15H,3-4,6-7,11H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyDEEJQEXSVPUIPE-UHFFFAOYSA-N
MW442.91 g/mol
LogP5.61
Rot. Bonds6

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

2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (PubChem CID 44815276) has the molecular formula C21H26ClF3N4O and a molecular weight of 442.91 g/mol. Its IUPAC name is 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
PubChem CID44815276
Molecular FormulaC21H26ClF3N4O
Molecular Weight442.91 g/mol
Exact Mass442.17
IUPAC Name2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide
SMILESCC(C)c1cc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n[nH]1
InChIInChI=1S/C21H26ClF3N4O/c1-12(2)18-10-19(29-28-18)26-11-13-3-6-15(7-4-13)27-20(30)16-9-14(21(23,24)25)5-8-17(16)22/h5,8-10,12-13,15H,3-4,6-7,11H2,1-2H3,(H,27,30)(H2,26,28,29)
InChIKeyDEEJQEXSVPUIPE-UHFFFAOYSA-N
XLogP5.61
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 ≤ 55.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide (CID 44815276) is 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is CC(C)c1cc(NCC2CCC(NC(=O)c3cc(C(F)(F)F)ccc3Cl)CC2)n[nH]1.
What is the InChIKey of 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
The InChIKey is DEEJQEXSVPUIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N4O/c1-12(2)18-10-19(29-28-18)26-11-13-3-6-15(7-4-13)27-20(30)16-9-14(21(23,24)25)5-8-17(16)22/h5,8-10,12-13,15H,3-4,6-7,11H2,1-2H3,(H,27,30)(H2,26,28,29).
What are the key properties of 2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[4-[[(5-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide has a molecular weight of 442.91 g/mol, XLogP of 5.61, 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-propan-2-yl-1H-pyrazol-3-yl)amino]methyl]cyclohexyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44815276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).