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

C21H22F3N3O3 — CID 11212339

IUPACN-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC(F)F)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22F3N3O3/c1-13(28)26-10-17-12-27(21(29)30-17)16-6-7-18(19(22)8-16)15-4-2-14(3-5-15)9-25-11-20(23)24/h2-8,17,20,25H,9-12H2,1H3,(H,26,28)/t17-/m0/s1
InChIKeyQPDNGUFAONVJCG-KRWDZBQOSA-N
MW421.42 g/mol
LogP3.31
Rot. Bonds8

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

N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 11212339) has the molecular formula C21H22F3N3O3 and a molecular weight of 421.42 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID11212339
Molecular FormulaC21H22F3N3O3
Molecular Weight421.42 g/mol
Exact Mass421.16
IUPAC NameN-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC(F)F)cc3)c(F)c2)C(=O)O1
InChIInChI=1S/C21H22F3N3O3/c1-13(28)26-10-17-12-27(21(29)30-17)16-6-7-18(19(22)8-16)15-4-2-14(3-5-15)9-25-11-20(23)24/h2-8,17,20,25H,9-12H2,1H3,(H,26,28)/t17-/m0/s1
InChIKeyQPDNGUFAONVJCG-KRWDZBQOSA-N
XLogP3.31
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 11212339) is N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(-c3ccc(CNCC(F)F)cc3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is QPDNGUFAONVJCG-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22F3N3O3/c1-13(28)26-10-17-12-27(21(29)30-17)16-6-7-18(19(22)8-16)15-4-2-14(3-5-15)9-25-11-20(23)24/h2-8,17,20,25H,9-12H2,1H3,(H,26,28)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 421.42 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[4-[(2,2-difluoroethylamino)methyl]phenyl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 11212339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).