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

C20H21F4N5O3 — CID 175267734

IUPACN-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C(\C[C@@H](C)n1ccc(C(F)(F)F)n1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C20H21F4N5O3/c1-11(29-6-5-18(27-29)20(22,23)24)7-17(25)15-4-3-13(8-16(15)21)28-10-14(32-19(28)31)9-26-12(2)30/h3-6,8,11,14,25H,7,9-10H2,1-2H3,(H,26,30)/b25-17+/t11-,14+/m1/s1
InChIKeyHXAXEEATJOKXCL-KELLWTKPSA-N
MW455.41 g/mol
LogP3.52
Rot. Bonds7

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

N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 175267734) has the molecular formula C20H21F4N5O3 and a molecular weight of 455.41 g/mol. Its IUPAC name is N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)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-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID175267734
Molecular FormulaC20H21F4N5O3
Molecular Weight455.41 g/mol
Exact Mass455.16
IUPAC NameN-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILES[H]/N=C(\C[C@@H](C)n1ccc(C(F)(F)F)n1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F
InChIInChI=1S/C20H21F4N5O3/c1-11(29-6-5-18(27-29)20(22,23)24)7-17(25)15-4-3-13(8-16(15)21)28-10-14(32-19(28)31)9-26-12(2)30/h3-6,8,11,14,25H,7,9-10H2,1-2H3,(H,26,30)/b25-17+/t11-,14+/m1/s1
InChIKeyHXAXEEATJOKXCL-KELLWTKPSA-N
XLogP3.52
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)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-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 175267734) is N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)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-[3-(trifluoromethyl)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-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is [H]/N=C(\C[C@@H](C)n1ccc(C(F)(F)F)n1)c1ccc(N2C[C@H](CNC(C)=O)OC2=O)cc1F.
What is the InChIKey of N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is HXAXEEATJOKXCL-KELLWTKPSA-N. The full InChI is InChI=1S/C20H21F4N5O3/c1-11(29-6-5-18(27-29)20(22,23)24)7-17(25)15-4-3-13(8-16(15)21)28-10-14(32-19(28)31)9-26-12(2)30/h3-6,8,11,14,25H,7,9-10H2,1-2H3,(H,26,30)/b25-17+/t11-,14+/m1/s1.
What are the key properties of N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 455.41 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3-fluoro-4-[(3R)-3-[3-(trifluoromethyl)pyrazol-1-yl]butanimidoyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 175267734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).