3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide

C21H21F2N3O2 — CID 19323819

IUPAC3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
SMILESCc1ccn(CCCNC(=O)c2cccc(COc3ccc(F)cc3F)c2)n1
InChIInChI=1S/C21H21F2N3O2/c1-15-8-11-26(25-15)10-3-9-24-21(27)17-5-2-4-16(12-17)14-28-20-7-6-18(22)13-19(20)23/h2,4-8,11-13H,3,9-10,14H2,1H3,(H,24,27)
InChIKeyWKGRMWUHDWEZKV-UHFFFAOYSA-N
MW385.41 g/mol
LogP3.87
Rot. Bonds8

About 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide

3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide (PubChem CID 19323819) has the molecular formula C21H21F2N3O2 and a molecular weight of 385.41 g/mol. Its IUPAC name is 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
PubChem CID19323819
Molecular FormulaC21H21F2N3O2
Molecular Weight385.41 g/mol
Exact Mass385.16
IUPAC Name3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
SMILESCc1ccn(CCCNC(=O)c2cccc(COc3ccc(F)cc3F)c2)n1
InChIInChI=1S/C21H21F2N3O2/c1-15-8-11-26(25-15)10-3-9-24-21(27)17-5-2-4-16(12-17)14-28-20-7-6-18(22)13-19(20)23/h2,4-8,11-13H,3,9-10,14H2,1H3,(H,24,27)
InChIKeyWKGRMWUHDWEZKV-UHFFFAOYSA-N
XLogP3.87
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-bromophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323719
3-[(2,4-dimethylphenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323834
3-[(2,4-difluorophenoxy)methyl]-N-[(2-methylpyrazol-3-yl)methyl]benzamide
CID 19292613
3,4-diethoxy-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19297941
3-[(2,4-difluorophenoxy)methyl]-N-[1-[(4-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 19284664
3-methoxy-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19297962
4-[(4-bromo-2-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323813
3-[(2,4-difluorophenoxy)methyl]-N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]benzamide
CID 19282537
4-[(4-chlorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide
CID 19323842
N-[1-[(4-chlorophenyl)methyl]pyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19407715
3-[(2,4-difluorophenoxy)methyl]-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]benzamide
CID 19469059
N-[3-(4-chloropyrazol-1-yl)propyl]-3-[(2-methoxyphenoxy)methyl]benzamide
CID 19330280

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
The IUPAC name of 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide (CID 19323819) is 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide is Cc1ccn(CCCNC(=O)c2cccc(COc3ccc(F)cc3F)c2)n1.
What is the InChIKey of 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
The InChIKey is WKGRMWUHDWEZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N3O2/c1-15-8-11-26(25-15)10-3-9-24-21(27)17-5-2-4-16(12-17)14-28-20-7-6-18(22)13-19(20)23/h2,4-8,11-13H,3,9-10,14H2,1H3,(H,24,27).
What are the key properties of 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide?
3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide has a molecular weight of 385.41 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenoxy)methyl]-N-[3-(3-methylpyrazol-1-yl)propyl]benzamide is sourced from PubChem (CID 19323819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).