5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

C20H19ClF3N3O3 — CID 4865674

IUPAC5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccccc2Cl)o1
InChIInChI=1S/C20H19ClF3N3O3/c1-13-11-18(20(22,23)24)26-27(13)10-4-9-25-19(28)17-8-7-14(30-17)12-29-16-6-3-2-5-15(16)21/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,25,28)
InChIKeyNNNCMMPIFXZRET-UHFFFAOYSA-N
MW441.84 g/mol
LogP4.86
Rot. Bonds8

About 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (PubChem CID 4865674) has the molecular formula C20H19ClF3N3O3 and a molecular weight of 441.84 g/mol. Its IUPAC name is 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
PubChem CID4865674
Molecular FormulaC20H19ClF3N3O3
Molecular Weight441.84 g/mol
Exact Mass441.11
IUPAC Name5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccccc2Cl)o1
InChIInChI=1S/C20H19ClF3N3O3/c1-13-11-18(20(22,23)24)26-27(13)10-4-9-25-19(28)17-8-7-14(30-17)12-29-16-6-3-2-5-15(16)21/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,25,28)
InChIKeyNNNCMMPIFXZRET-UHFFFAOYSA-N
XLogP4.86
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (CID 4865674) is 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccccc2Cl)o1.
What is the InChIKey of 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The InChIKey is NNNCMMPIFXZRET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N3O3/c1-13-11-18(20(22,23)24)26-27(13)10-4-9-25-19(28)17-8-7-14(30-17)12-29-16-6-3-2-5-15(16)21/h2-3,5-8,11H,4,9-10,12H2,1H3,(H,25,28).
What are the key properties of 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide has a molecular weight of 441.84 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chlorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 4865674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).