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

C25H25FN6O5 — CID 174618057

IUPACN-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C(\C[C@@H](C)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C25H25FN6O5/c1-15(31-13-18(11-29-31)17-3-5-19(6-4-17)32(35)36)9-24(27)22-8-7-20(10-23(22)26)30-14-21(37-25(30)34)12-28-16(2)33/h3-8,10-11,13,15,21,27H,9,12,14H2,1-2H3,(H,28,33)/b27-24+/t15-,21+/m1/s1
InChIKeyDXSUNLAUOYOADX-DLNXVFGHSA-N
MW508.51 g/mol
LogP4.08
Rot. Bonds9

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

N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 174618057) has the molecular formula C25H25FN6O5 and a molecular weight of 508.51 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID174618057
Molecular FormulaC25H25FN6O5
Molecular Weight508.51 g/mol
Exact Mass508.19
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C(\C[C@@H](C)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C25H25FN6O5/c1-15(31-13-18(11-29-31)17-3-5-19(6-4-17)32(35)36)9-24(27)22-8-7-20(10-23(22)26)30-14-21(37-25(30)34)12-28-16(2)33/h3-8,10-11,13,15,21,27H,9,12,14H2,1-2H3,(H,28,33)/b27-24+/t15-,21+/m1/s1
InChIKeyDXSUNLAUOYOADX-DLNXVFGHSA-N
XLogP4.08
TPSA143.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.51
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 174618057) is N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [H]/N=C(\C[C@@H](C)n1cc(-c2ccc([N+](=O)[O-])cc2)cn1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is DXSUNLAUOYOADX-DLNXVFGHSA-N. The full InChI is InChI=1S/C25H25FN6O5/c1-15(31-13-18(11-29-31)17-3-5-19(6-4-17)32(35)36)9-24(27)22-8-7-20(10-23(22)26)30-14-21(37-25(30)34)12-28-16(2)33/h3-8,10-11,13,15,21,27H,9,12,14H2,1-2H3,(H,28,33)/b27-24+/t15-,21+/m1/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 508.51 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[4-(4-nitrophenyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 174618057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).