N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide

C22H20FN3O3 — CID 155560465

IUPACN-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide
SMILESO=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H20FN3O3/c23-13-16(27)14-25-22(29)20(12-15-6-2-1-3-7-15)26-21(28)18-10-11-24-19-9-5-4-8-17(18)19/h1-11,20H,12-14H2,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyFJFDUPJFYCIIJL-FQEVSTJZSA-N
MW393.42 g/mol
LogP2.23
Rot. Bonds8

About N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide

N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide (PubChem CID 155560465) has the molecular formula C22H20FN3O3 and a molecular weight of 393.42 g/mol. Its IUPAC name is N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide
PubChem CID155560465
Molecular FormulaC22H20FN3O3
Molecular Weight393.42 g/mol
Exact Mass393.15
IUPAC NameN-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide
SMILESO=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12
InChIInChI=1S/C22H20FN3O3/c23-13-16(27)14-25-22(29)20(12-15-6-2-1-3-7-15)26-21(28)18-10-11-24-19-9-5-4-8-17(18)19/h1-11,20H,12-14H2,(H,25,29)(H,26,28)/t20-/m0/s1
InChIKeyFJFDUPJFYCIIJL-FQEVSTJZSA-N
XLogP2.23
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide (CID 155560465) is N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide is O=C(CF)CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccnc2ccccc12.
What is the InChIKey of N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide?
The InChIKey is FJFDUPJFYCIIJL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20FN3O3/c23-13-16(27)14-25-22(29)20(12-15-6-2-1-3-7-15)26-21(28)18-10-11-24-19-9-5-4-8-17(18)19/h1-11,20H,12-14H2,(H,25,29)(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide?
N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide has a molecular weight of 393.42 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3-fluoro-2-oxopropyl)amino]-1-oxo-3-phenylpropan-2-yl]quinoline-4-carboxamide is sourced from PubChem (CID 155560465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).