[3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

C24H22F4N6O8 — CID 11365410

IUPAC[3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4noc(COC(=O)CN)n4)nc3)c(F)c2)C(=O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21FN6O6.C2HF3O2/c1-12(30)25-9-15-10-29(22(32)34-15)14-3-4-16(17(23)6-14)13-2-5-18(26-8-13)21-27-19(35-28-21)11-33-20(31)7-24;3-2(4,5)1(6)7/h2-6,8,15H,7,9-11,24H2,1H3,(H,25,30);(H,6,7)/t15-;/m0./s1
InChIKeyYUDFYWUNIBNTGJ-RSAXXLAASA-N
MW598.47 g/mol
LogP2.03
Rot. Bonds8

About [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid

[3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (PubChem CID 11365410) has the molecular formula C24H22F4N6O8 and a molecular weight of 598.47 g/mol. Its IUPAC name is [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
PubChem CID11365410
Molecular FormulaC24H22F4N6O8
Molecular Weight598.47 g/mol
Exact Mass598.14
IUPAC Name[3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4noc(COC(=O)CN)n4)nc3)c(F)c2)C(=O)O1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H21FN6O6.C2HF3O2/c1-12(30)25-9-15-10-29(22(32)34-15)14-3-4-16(17(23)6-14)13-2-5-18(26-8-13)21-27-19(35-28-21)11-33-20(31)7-24;3-2(4,5)1(6)7/h2-6,8,15H,7,9-11,24H2,1H3,(H,25,30);(H,6,7)/t15-;/m0./s1
InChIKeyYUDFYWUNIBNTGJ-RSAXXLAASA-N
XLogP2.03
TPSA200.07 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.47
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid (CID 11365410) is [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(-c4noc(COC(=O)CN)n4)nc3)c(F)c2)C(=O)O1.O=C(O)C(F)(F)F.
What is the InChIKey of [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
The InChIKey is YUDFYWUNIBNTGJ-RSAXXLAASA-N. The full InChI is InChI=1S/C22H21FN6O6.C2HF3O2/c1-12(30)25-9-15-10-29(22(32)34-15)14-3-4-16(17(23)6-14)13-2-5-18(26-8-13)21-27-19(35-28-21)11-33-20(31)7-24;3-2(4,5)1(6)7/h2-6,8,15H,7,9-11,24H2,1H3,(H,25,30);(H,6,7)/t15-;/m0./s1.
What are the key properties of [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid?
[3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid has a molecular weight of 598.47 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-2-pyridinyl]-1,2,4-oxadiazol-5-yl]methyl 2-aminoacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11365410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).