N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide

C18H23FN4O2 — CID 84592334

IUPACN-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H23FN4O2/c1-2-9-22-10-12-23(13-11-22)18(25)21-8-4-7-20-17(24)15-5-3-6-16(19)14-15/h1,3,5-6,14H,4,7-13H2,(H,20,24)(H,21,25)
InChIKeyYAKODGARJWYCGJ-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.91
Rot. Bonds6

About N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide

N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide (PubChem CID 84592334) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide
PubChem CID84592334
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC NameN-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide
SMILESC#CCN1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C18H23FN4O2/c1-2-9-22-10-12-23(13-11-22)18(25)21-8-4-7-20-17(24)15-5-3-6-16(19)14-15/h1,3,5-6,14H,4,7-13H2,(H,20,24)(H,21,25)
InChIKeyYAKODGARJWYCGJ-UHFFFAOYSA-N
XLogP0.91
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3-fluorobenzoyl)amino]propylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001642
N-[3-[(3-fluorobenzoyl)amino]propyl]-3-methylpyrrolidine-1-carboxamide
CID 86937809
(1S,5S)-N-[3-[(3-fluorobenzoyl)amino]propyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carboxamide
CID 98203726
N-[2-(4-benzoylpiperazin-1-yl)ethyl]-3-fluorobenzamide
CID 110397771
3-fluoro-N-[3-(methylamino)propyl]benzamide
CID 43600651
3-[[4-(3-fluorobenzoyl)piperazine-1-carbonyl]amino]propanoic acid
CID 122017791
N-[3-(4-aminopentanoylamino)propyl]-3-fluorobenzamide
CID 120562623
3-fluoro-N-octadecylbenzamide
CID 91711883
3-fluoro-N-[3-[[2-(1-hydroxycyclopentyl)acetyl]amino]propyl]benzamide
CID 111538436
3-fluoro-N-[2-[4-(3-fluorophenyl)-4-hydroxypiperidin-1-yl]ethyl]benzamide
CID 46965021
3-fluoro-N-[2-(4-methylsulfonylpiperazin-1-yl)ethyl]benzamide
CID 47790572
3-fluoro-N-[2-oxo-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]ethyl]benzamide
CID 24547580

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The IUPAC name of N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide (CID 84592334) is N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide is C#CCN1CCN(C(=O)NCCCNC(=O)c2cccc(F)c2)CC1.
What is the InChIKey of N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide?
The InChIKey is YAKODGARJWYCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-2-9-22-10-12-23(13-11-22)18(25)21-8-4-7-20-17(24)15-5-3-6-16(19)14-15/h1,3,5-6,14H,4,7-13H2,(H,20,24)(H,21,25).
What are the key properties of N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide?
N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide has a molecular weight of 346.41 g/mol, XLogP of 0.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3-fluorobenzoyl)amino]propyl]-4-prop-2-ynylpiperazine-1-carboxamide is sourced from PubChem (CID 84592334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).