N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide

C25H28F3N3O4 — CID 23652682

IUPACN-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide
SMILESCOCC1(F)CCN(c2c(F)cc(N3C[C@H](CN(C(C)=O)c4ccccc4)OC3=O)cc2F)CC1
InChIInChI=1S/C25H28F3N3O4/c1-17(32)30(18-6-4-3-5-7-18)14-20-15-31(24(33)35-20)19-12-21(26)23(22(27)13-19)29-10-8-25(28,9-11-29)16-34-2/h3-7,12-13,20H,8-11,14-16H2,1-2H3/t20-/m0/s1
InChIKeyABKGWVYQMNGDLP-FQEVSTJZSA-N
MW491.51 g/mol
LogP4.30
Rot. Bonds7

About N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide

N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide (PubChem CID 23652682) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide
PubChem CID23652682
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC NameN-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide
SMILESCOCC1(F)CCN(c2c(F)cc(N3C[C@H](CN(C(C)=O)c4ccccc4)OC3=O)cc2F)CC1
InChIInChI=1S/C25H28F3N3O4/c1-17(32)30(18-6-4-3-5-7-18)14-20-15-31(24(33)35-20)19-12-21(26)23(22(27)13-19)29-10-8-25(28,9-11-29)16-34-2/h3-7,12-13,20H,8-11,14-16H2,1-2H3/t20-/m0/s1
InChIKeyABKGWVYQMNGDLP-FQEVSTJZSA-N
XLogP4.30
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-(aminomethyl)-3-[3,5-difluoro-4-[4-hydroxy-4-(methoxymethyl)piperidin-1-yl]phenyl]-1,3-oxazolidin-2-one
CID 67513467
3-[4-[5-[(N-acetylanilino)methyl]-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]-1,2,4-oxadiazole-5-carboxamide
CID 67611980
[1-[4-[(5S)-5-(1-amino-2-oxopropyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-4-(methoxymethyl)piperidin-4-yl] acetate
CID 69000575
(5S)-3-[4-(4-acetylpiperazin-1-yl)-3,5-difluorophenyl]-5-ethyl-1,3-oxazolidin-2-one
CID 59953051
benzyl 4-[2,6-difluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazine-1-carboxylate
CID 91599707
N-[[3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-methylacetamide
CID 118689021
3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 175116474
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
methyl N-[[3-[4-[4-(2-benzamidoacetyl)piperazin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 91614211
O-methyl N-[[(5S)-3-[3,5-difluoro-4-(4-formylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamothioate
CID 18713317
[4-[(5S)-5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]methyl-phenylcarbamic acid
CID 69397899
N-[[(5S)-3-[4-(2,2-dioxo-2λ6-thia-7-azaspiro[3.5]nonan-7-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]butanamide
CID 146310104

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide?
The IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide (CID 23652682) is N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide.
What is the SMILES notation for N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide?
The canonical SMILES for N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide is COCC1(F)CCN(c2c(F)cc(N3C[C@H](CN(C(C)=O)c4ccccc4)OC3=O)cc2F)CC1.
What is the InChIKey of N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide?
The InChIKey is ABKGWVYQMNGDLP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c1-17(32)30(18-6-4-3-5-7-18)14-20-15-31(24(33)35-20)19-12-21(26)23(22(27)13-19)29-10-8-25(28,9-11-29)16-34-2/h3-7,12-13,20H,8-11,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide?
N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide has a molecular weight of 491.51 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3,5-difluoro-4-[4-fluoro-4-(methoxymethyl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-N-phenylacetamide is sourced from PubChem (CID 23652682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).