N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H25F2N3O3 — CID 11293965

IUPACN-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCCF)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25F2N3O3/c1-15(28)26-13-19-14-27(22(29)30-19)18-7-8-20(21(24)11-18)17-5-3-16(4-6-17)12-25-10-2-9-23/h3-8,11,19,25H,2,9-10,12-14H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyIBXDWOGXZNFARB-IBGZPJMESA-N
MW417.46 g/mol
LogP3.40
Rot. Bonds9

About N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11293965) has the molecular formula C22H25F2N3O3 and a molecular weight of 417.46 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11293965
Molecular FormulaC22H25F2N3O3
Molecular Weight417.46 g/mol
Exact Mass417.19
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCCF)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H25F2N3O3/c1-15(28)26-13-19-14-27(22(29)30-19)18-7-8-20(21(24)11-18)17-5-3-16(4-6-17)12-25-10-2-9-23/h3-8,11,19,25H,2,9-10,12-14H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyIBXDWOGXZNFARB-IBGZPJMESA-N
XLogP3.40
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11293965) is N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCCCF)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is IBXDWOGXZNFARB-IBGZPJMESA-N. The full InChI is InChI=1S/C22H25F2N3O3/c1-15(28)26-13-19-14-27(22(29)30-19)18-7-8-20(21(24)11-18)17-5-3-16(4-6-17)12-25-10-2-9-23/h3-8,11,19,25H,2,9-10,12-14H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 417.46 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[4-[(3-fluoropropylamino)methyl]phenyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11293965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).