N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C29H30FN5O4 — CID 11443971

About N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11443971) has the molecular formula C29H30FN5O4 and a molecular weight of 531.59 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 11443971
• Molecular Formula: C29H30FN5O4
• Molecular Weight: 531.59 g/mol
• Exact Mass: 531.23
• IUPAC Name: N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(C#N)c4)CC3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C29H30FN5O4/c1-21(36)32-19-25-20-35(29(38)39-25)24-10-11-27(26(30)17-24)33-12-14-34(15-13-33)28(37)9-4-2-3-6-22-7-5-8-23(16-22)18-31/h5,7-8,10-11,16-17,25H,2,4,9,12-15,19-20H2,1H3,(H,32,36)/t25-/m0/s1
• InChIKey: VUXMUFRJNOTTKP-VWLOTQADSA-N
• XLogP: 3.03
• TPSA: 105.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.59
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11443971) is N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CCCC#Cc4cccc(C#N)c4)CC3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is VUXMUFRJNOTTKP-VWLOTQADSA-N. The full InChI is InChI=1S/C29H30FN5O4/c1-21(36)32-19-25-20-35(29(38)39-25)24-10-11-27(26(30)17-24)33-12-14-34(15-13-33)28(37)9-4-2-3-6-22-7-5-8-23(16-22)18-31/h5,7-8,10-11,16-17,25H,2,4,9,12-15,19-20H2,1H3,(H,32,36)/t25-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 531.59 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[6-(3-cyanophenyl)hex-5-ynoyl]piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11443971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).