N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide

C18H14F2N2O2 — CID 134043041

IUPACN-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
SMILESC#Cc1cccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C18H14F2N2O2/c1-2-12-4-3-5-14(10-12)22-17(23)8-9-21-18(24)15-7-6-13(19)11-16(15)20/h1,3-7,10-11H,8-9H2,(H,21,24)(H,22,23)
InChIKeyCESVJXZZGNYWOY-UHFFFAOYSA-N
MW328.32 g/mol
LogP2.70
Rot. Bonds5

About N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide

N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide (PubChem CID 134043041) has the molecular formula C18H14F2N2O2 and a molecular weight of 328.32 g/mol. Its IUPAC name is N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
PubChem CID134043041
Molecular FormulaC18H14F2N2O2
Molecular Weight328.32 g/mol
Exact Mass328.10
IUPAC NameN-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
SMILESC#Cc1cccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1
InChIInChI=1S/C18H14F2N2O2/c1-2-12-4-3-5-14(10-12)22-17(23)8-9-21-18(24)15-7-6-13(19)11-16(15)20/h1,3-7,10-11H,8-9H2,(H,21,24)(H,22,23)
InChIKeyCESVJXZZGNYWOY-UHFFFAOYSA-N
XLogP2.70
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(3-ethynylanilino)-3-oxopropyl]-2-methylbenzamide
CID 46529788
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
CID 30493006
N-[3-[3-[(dimethylamino)methyl]anilino]-3-oxopropyl]-2,4-difluorobenzamide
CID 86932094
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[3-oxo-3-(3-piperidin-1-ylsulfonylanilino)propyl]benzamide
CID 30668165
N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55752228
2,4-difluoro-N-[3-oxo-3-[3-(tetrazol-1-yl)anilino]propyl]benzamide
CID 34549994
N-[3-(2,3-dihydro-1H-inden-5-ylamino)-3-oxopropyl]-2,4-difluorobenzamide
CID 30489420
2,4-difluoro-N-[3-(2-hydroxyanilino)-3-oxopropyl]benzamide
CID 51314532
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide?
The IUPAC name of N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide (CID 134043041) is N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide is C#Cc1cccc(NC(=O)CCNC(=O)c2ccc(F)cc2F)c1.
What is the InChIKey of N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide?
The InChIKey is CESVJXZZGNYWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O2/c1-2-12-4-3-5-14(10-12)22-17(23)8-9-21-18(24)15-7-6-13(19)11-16(15)20/h1,3-7,10-11H,8-9H2,(H,21,24)(H,22,23).
What are the key properties of N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide?
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide has a molecular weight of 328.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide is sourced from PubChem (CID 134043041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).