2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide

C18H17F4N3O3 — CID 47987463

IUPAC2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
SMILESO=C(NCCCNC(=O)c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F4N3O3/c19-15-5-2-1-4-14(15)16(26)23-10-3-11-24-17(27)25-12-6-8-13(9-7-12)28-18(20,21)22/h1-2,4-9H,3,10-11H2,(H,23,26)(H2,24,25,27)
InChIKeyALCRQNOEFDEZBJ-UHFFFAOYSA-N
MW399.34 g/mol
LogP3.67
Rot. Bonds7

About 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide

2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide (PubChem CID 47987463) has the molecular formula C18H17F4N3O3 and a molecular weight of 399.34 g/mol. Its IUPAC name is 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
PubChem CID47987463
Molecular FormulaC18H17F4N3O3
Molecular Weight399.34 g/mol
Exact Mass399.12
IUPAC Name2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide
SMILESO=C(NCCCNC(=O)c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C18H17F4N3O3/c19-15-5-2-1-4-14(15)16(26)23-10-3-11-24-17(27)25-12-6-8-13(9-7-12)28-18(20,21)22/h1-2,4-9H,3,10-11H2,(H,23,26)(H2,24,25,27)
InChIKeyALCRQNOEFDEZBJ-UHFFFAOYSA-N
XLogP3.67
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.34
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[(4-chlorophenyl)carbamoylamino]propyl]-2-fluorobenzamide
CID 47985502
N-[4-oxo-4-[4-(trifluoromethoxy)anilino]butyl]benzamide
CID 39753699
2-fluoro-N-methyl-N-[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl]benzamide
CID 8781656
N-[3-[(2,4-dimethoxyphenyl)carbamoylamino]propyl]-2-fluorobenzamide
CID 47987974
1-pent-3-ynyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 115976976
1-[(2-chlorophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3868161
1-[(E)-pent-3-enyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115629281
methyl 2-[[4-(trifluoromethoxy)phenyl]carbamoylamino]acetate
CID 115565125
2-fluoro-N-(5,5,5-trifluoropentyl)benzamide
CID 113322083
1-[2-(4-methoxyphenyl)ethyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 55696660
2-fluoro-N'-[4-(trifluoromethoxy)phenyl]sulfonylbenzohydrazide
CID 8523928
1-[(2-bromophenyl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 3559637

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide?
The IUPAC name of 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide (CID 47987463) is 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide?
The canonical SMILES for 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide is O=C(NCCCNC(=O)c1ccccc1F)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide?
The InChIKey is ALCRQNOEFDEZBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F4N3O3/c19-15-5-2-1-4-14(15)16(26)23-10-3-11-24-17(27)25-12-6-8-13(9-7-12)28-18(20,21)22/h1-2,4-9H,3,10-11H2,(H,23,26)(H2,24,25,27).
What are the key properties of 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide?
2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide has a molecular weight of 399.34 g/mol, XLogP of 3.67, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[3-[[4-(trifluoromethoxy)phenyl]carbamoylamino]propyl]benzamide is sourced from PubChem (CID 47987463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).