N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C21H18F5N3O2 — CID 19285860

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C21H18F5N3O2/c22-17-7-2-1-5-16(17)11-29-9-8-18(28-29)27-19(30)15-6-3-4-14(10-15)12-31-13-21(25,26)20(23)24/h1-10,20H,11-13H2,(H,27,28,30)
InChIKeySSROJEYTLKICQJ-UHFFFAOYSA-N
MW439.38 g/mol
LogP4.74
Rot. Bonds9

About N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19285860) has the molecular formula C21H18F5N3O2 and a molecular weight of 439.38 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19285860
Molecular FormulaC21H18F5N3O2
Molecular Weight439.38 g/mol
Exact Mass439.13
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESO=C(Nc1ccn(Cc2ccccc2F)n1)c1cccc(COCC(F)(F)C(F)F)c1
InChIInChI=1S/C21H18F5N3O2/c22-17-7-2-1-5-16(17)11-29-9-8-18(28-29)27-19(30)15-6-3-4-14(10-15)12-31-13-21(25,26)20(23)24/h1-10,20H,11-13H2,(H,27,28,30)
InChIKeySSROJEYTLKICQJ-UHFFFAOYSA-N
XLogP4.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.38
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19286751
N-(1-methylpyrazol-3-yl)-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19405030
3-[(4-tert-butylphenoxy)methyl]-N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286039
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19398919
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19284224
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine-3-carboxamide
CID 35273830
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19401967
1-ethyl-N-methyl-4-[[3-(2,2,3,3-tetrafluoropropoxymethyl)benzoyl]amino]pyrazole-3-carboxamide
CID 19410736
3-[(4-chlorophenoxy)methyl]-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286735
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
3-[(4-chlorophenoxy)methyl]-N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19283686
N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19400086

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19285860) is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is O=C(Nc1ccn(Cc2ccccc2F)n1)c1cccc(COCC(F)(F)C(F)F)c1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is SSROJEYTLKICQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F5N3O2/c22-17-7-2-1-5-16(17)11-29-9-8-18(28-29)27-19(30)15-6-3-4-14(10-15)12-31-13-21(25,26)20(23)24/h1-10,20H,11-13H2,(H,27,28,30).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 439.38 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19285860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).