5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

C20H18ClF4N3O3 — CID 19295718

IUPAC5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc(F)cc2Cl)o1
InChIInChI=1S/C20H18ClF4N3O3/c1-12-9-18(20(23,24)25)27-28(12)8-2-7-26-19(29)17-6-4-14(31-17)11-30-16-5-3-13(22)10-15(16)21/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,29)
InChIKeyQADQEHIACDYWNE-UHFFFAOYSA-N
MW459.83 g/mol
LogP4.99
Rot. Bonds8

About 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (PubChem CID 19295718) has the molecular formula C20H18ClF4N3O3 and a molecular weight of 459.83 g/mol. Its IUPAC name is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
PubChem CID19295718
Molecular FormulaC20H18ClF4N3O3
Molecular Weight459.83 g/mol
Exact Mass459.10
IUPAC Name5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
SMILESCc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc(F)cc2Cl)o1
InChIInChI=1S/C20H18ClF4N3O3/c1-12-9-18(20(23,24)25)27-28(12)8-2-7-26-19(29)17-6-4-14(31-17)11-30-16-5-3-13(22)10-15(16)21/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,29)
InChIKeyQADQEHIACDYWNE-UHFFFAOYSA-N
XLogP4.99
TPSA69.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.83
LogP ≤ 54.99
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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Related Compounds

5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
CID 19326057
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-carboxamide
CID 19295754
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitrophenoxy)methyl]furan-2-carboxamide
CID 19295675
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-(4-chloropyrazol-1-yl)propyl]furan-2-carboxamide
CID 19330322
5-[(2-chloro-4-fluorophenoxy)methyl]-N-hexylfuran-2-carboxamide
CID 19452883
5-[(3-methyl-4-nitrophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide
CID 19295736
methyl 2-[[5-[(2-chloro-4-fluorophenoxy)methyl]furan-2-carbonyl]amino]acetate
CID 19453002
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]furan-2-carboxamide
CID 19288482
5-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(5-methylpyrazol-1-yl)propyl]furan-2-carboxamide
CID 19463558
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-[(2,4-dichlorophenoxy)methyl]furan-2-carboxamide
CID 19330046
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(2-methoxyphenoxy)methyl]furan-2-carboxamide
CID 19467609
N-[3-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-(naphthalen-1-yloxymethyl)furan-2-carboxamide
CID 19325923

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The IUPAC name of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide (CID 19295718) is 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide.
What is the SMILES notation for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The canonical SMILES for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is Cc1cc(C(F)(F)F)nn1CCCNC(=O)c1ccc(COc2ccc(F)cc2Cl)o1.
What is the InChIKey of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
The InChIKey is QADQEHIACDYWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF4N3O3/c1-12-9-18(20(23,24)25)27-28(12)8-2-7-26-19(29)17-6-4-14(31-17)11-30-16-5-3-13(22)10-15(16)21/h3-6,9-10H,2,7-8,11H2,1H3,(H,26,29).
What are the key properties of 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide?
5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide has a molecular weight of 459.83 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-chloro-4-fluorophenoxy)methyl]-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]furan-2-carboxamide is sourced from PubChem (CID 19295718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).