N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide

C24H18F5N3O2 — CID 19401911

IUPACN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C24H18F5N3O2/c1-12-24(30-18(33)11-34-16-8-7-14-5-3-4-6-15(14)9-16)13(2)32(31-12)10-17-19(25)21(27)23(29)22(28)20(17)26/h3-9H,10-11H2,1-2H3,(H,30,33)
InChIKeyIYCNWHJRIZHIOP-UHFFFAOYSA-N
MW475.42 g/mol
LogP5.41
Rot. Bonds6

About N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide

N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide (PubChem CID 19401911) has the molecular formula C24H18F5N3O2 and a molecular weight of 475.42 g/mol. Its IUPAC name is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide.

Molecular Properties

Compound NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
PubChem CID19401911
Molecular FormulaC24H18F5N3O2
Molecular Weight475.42 g/mol
Exact Mass475.13
IUPAC NameN-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide
SMILESCc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)COc1ccc2ccccc2c1
InChIInChI=1S/C24H18F5N3O2/c1-12-24(30-18(33)11-34-16-8-7-14-5-3-4-6-15(14)9-16)13(2)32(31-12)10-17-19(25)21(27)23(29)22(28)20(17)26/h3-9H,10-11H2,1-2H3,(H,30,33)
InChIKeyIYCNWHJRIZHIOP-UHFFFAOYSA-N
XLogP5.41
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.42
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide?
The IUPAC name of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide (CID 19401911) is N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide.
What is the SMILES notation for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide?
The canonical SMILES for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide is Cc1nn(Cc2c(F)c(F)c(F)c(F)c2F)c(C)c1NC(=O)COc1ccc2ccccc2c1.
What is the InChIKey of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide?
The InChIKey is IYCNWHJRIZHIOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5N3O2/c1-12-24(30-18(33)11-34-16-8-7-14-5-3-4-6-15(14)9-16)13(2)32(31-12)10-17-19(25)21(27)23(29)22(28)20(17)26/h3-9H,10-11H2,1-2H3,(H,30,33).
What are the key properties of N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide?
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide has a molecular weight of 475.42 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-2-naphthalen-2-yloxyacetamide is sourced from PubChem (CID 19401911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).