N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide

C20H23F3IN3O — CID 167460002

IUPACN-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1C1CCCCC1)n1cc(I)cn1
InChIInChI=1S/C20H23F3IN3O/c1-19(2,27-12-15(24)11-25-27)18(28)26-17-9-8-14(20(21,22)23)10-16(17)13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H,26,28)
InChIKeyLUNPFKJVYJIEQL-UHFFFAOYSA-N
MW505.32 g/mol
LogP5.93
Rot. Bonds4

About N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide

N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide (PubChem CID 167460002) has the molecular formula C20H23F3IN3O and a molecular weight of 505.32 g/mol. Its IUPAC name is N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
PubChem CID167460002
Molecular FormulaC20H23F3IN3O
Molecular Weight505.32 g/mol
Exact Mass505.08
IUPAC NameN-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide
SMILESCC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1C1CCCCC1)n1cc(I)cn1
InChIInChI=1S/C20H23F3IN3O/c1-19(2,27-12-15(24)11-25-27)18(28)26-17-9-8-14(20(21,22)23)10-16(17)13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H,26,28)
InChIKeyLUNPFKJVYJIEQL-UHFFFAOYSA-N
XLogP5.93
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.32
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The IUPAC name of N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide (CID 167460002) is N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide.
What is the SMILES notation for N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The canonical SMILES for N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide is CC(C)(C(=O)Nc1ccc(C(F)(F)F)cc1C1CCCCC1)n1cc(I)cn1.
What is the InChIKey of N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
The InChIKey is LUNPFKJVYJIEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3IN3O/c1-19(2,27-12-15(24)11-25-27)18(28)26-17-9-8-14(20(21,22)23)10-16(17)13-6-4-3-5-7-13/h8-13H,3-7H2,1-2H3,(H,26,28).
What are the key properties of N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide?
N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide has a molecular weight of 505.32 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyclohexyl-4-(trifluoromethyl)phenyl]-2-(4-iodopyrazol-1-yl)-2-methylpropanamide is sourced from PubChem (CID 167460002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).