N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C17H25FN4O2 — CID 154618197

IUPACN-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(N)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H25FN4O2/c1-3-16(23)20-15(11-12-4-5-14(19)13(18)10-12)17(24)22-8-6-21(2)7-9-22/h4-5,10,15H,3,6-9,11,19H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyLUDZMXDZQLEVIP-OAHLLOKOSA-N
MW336.41 g/mol
LogP0.62
Rot. Bonds5

About N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 154618197) has the molecular formula C17H25FN4O2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
PubChem CID154618197
Molecular FormulaC17H25FN4O2
Molecular Weight336.41 g/mol
Exact Mass336.20
IUPAC NameN-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(N)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C17H25FN4O2/c1-3-16(23)20-15(11-12-4-5-14(19)13(18)10-12)17(24)22-8-6-21(2)7-9-22/h4-5,10,15H,3,6-9,11,19H2,1-2H3,(H,20,23)/t15-/m1/s1
InChIKeyLUDZMXDZQLEVIP-OAHLLOKOSA-N
XLogP0.62
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 154618197) is N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(N)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is LUDZMXDZQLEVIP-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25FN4O2/c1-3-16(23)20-15(11-12-4-5-14(19)13(18)10-12)17(24)22-8-6-21(2)7-9-22/h4-5,10,15H,3,6-9,11,19H2,1-2H3,(H,20,23)/t15-/m1/s1.
What are the key properties of N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 336.41 g/mol, XLogP of 0.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-amino-3-fluorophenyl)-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 154618197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).