N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C28H28ClF4N5O3 — CID 23404052

About N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 23404052) has the molecular formula C28H28ClF4N5O3 and a molecular weight of 594.01 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• PubChem CID: 23404052
• Molecular Formula: C28H28ClF4N5O3
• Molecular Weight: 594.01 g/mol
• Exact Mass: 593.18
• IUPAC Name: N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
• SMILES: CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCCNc4ncc(C(F)(F)F)cc4Cl)cc3)c(F)c2)C(=O)O1
• InChI: InChI=1S/C28H28ClF4N5O3/c1-17(39)36-15-22-16-38(27(40)41-22)21-7-8-23(25(30)12-21)19-5-3-18(4-6-19)13-34-9-2-10-35-26-24(29)11-20(14-37-26)28(31,32)33/h3-8,11-12,14,22,34H,2,9-10,13,15-16H2,1H3,(H,35,37)(H,36,39)/t22-/m0/s1
• InChIKey: UAZFWDFZZIDFPD-QFIPXVFZSA-N
• XLogP: 5.61
• TPSA: 95.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.01
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The IUPAC name of N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 23404052) is N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

What is the SMILES notation for N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The canonical SMILES for N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCCNc4ncc(C(F)(F)F)cc4Cl)cc3)c(F)c2)C(=O)O1.

What is the InChIKey of N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

The InChIKey is UAZFWDFZZIDFPD-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H28ClF4N5O3/c1-17(39)36-15-22-16-38(27(40)41-22)21-7-8-23(25(30)12-21)19-5-3-18(4-6-19)13-34-9-2-10-35-26-24(29)11-20(14-37-26)28(31,32)33/h3-8,11-12,14,22,34H,2,9-10,13,15-16H2,1H3,(H,35,37)(H,36,39)/t22-/m0/s1.

What are the key properties of N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?

N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 594.01 g/mol, XLogP of 5.61, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(5S)-3-[4-[4-[[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]propylamino]methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 23404052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).