N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C22H27F2N7O4 — CID 89204971

IUPACN-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCO/N=C(\C)c1cn(C2CCN(c3c(F)cc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)nn1
InChIInChI=1S/C22H27F2N7O4/c1-13(27-34-3)20-12-31(28-26-20)15-4-6-29(7-5-15)21-18(23)8-16(9-19(21)24)30-11-17(35-22(30)33)10-25-14(2)32/h8-9,12,15,17H,4-7,10-11H2,1-3H3,(H,25,32)/b27-13+/t17-/m0/s1
InChIKeyFTUMPXQYKIEERC-BMAFUFKNSA-N
MW491.50 g/mol
LogP2.23
Rot. Bonds7

About N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 89204971) has the molecular formula C22H27F2N7O4 and a molecular weight of 491.50 g/mol. Its IUPAC name is N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID89204971
Molecular FormulaC22H27F2N7O4
Molecular Weight491.50 g/mol
Exact Mass491.21
IUPAC NameN-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCO/N=C(\C)c1cn(C2CCN(c3c(F)cc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)nn1
InChIInChI=1S/C22H27F2N7O4/c1-13(27-34-3)20-12-31(28-26-20)15-4-6-29(7-5-15)21-18(23)8-16(9-19(21)24)30-11-17(35-22(30)33)10-25-14(2)32/h8-9,12,15,17H,4-7,10-11H2,1-3H3,(H,25,32)/b27-13+/t17-/m0/s1
InChIKeyFTUMPXQYKIEERC-BMAFUFKNSA-N
XLogP2.23
TPSA114.18 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[4-[4-[4-(difluoromethyl)triazol-1-yl]piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 76561016
N-[[(5S)-3-[4-[4-[5-(acetamidomethyl)tetrazol-2-yl]piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68938285
N-[[3-[4-[4-(benzotriazol-2-yl)piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68939949
N-[[(5S)-3-[4-(4-aminopiperidin-1-yl)-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943046
N-[[(5S)-3-[3,5-difluoro-4-[(3R)-3-(triazol-1-yl)pyrrolidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44598972
N-[[(5S)-3-[4-[4-(5-amino-2,3-dihydrotetrazol-1-yl)piperidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68940178
N-[[(5S)-3-[4-[3-(carbamoylamino)pyrrolidin-1-yl]-3,5-difluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 155319476
N-[[(5S)-3-[4-[4-(4-acetyltriazol-1-yl)piperidin-1-yl]-3,5-difluorophenyl]-2-hydroxy-1,3-oxazolidin-5-yl]methyl]acetamide
CID 143415460
N-[[(5S)-3-(3,5-difluoro-4-thiomorpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methanol
CID 166748430
methyl N-[(1R,5S)-3-[4-[(5S)-5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 59996387
3-[4-[5-(acetamidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2,6-difluorophenyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 22505084
N-[[3-[3,5-difluoro-4-[3-fluoro-4-(tetrazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943203

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 89204971) is N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CO/N=C(\C)c1cn(C2CCN(c3c(F)cc(N4C[C@H](CNC(C)=O)OC4=O)cc3F)CC2)nn1.
What is the InChIKey of N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is FTUMPXQYKIEERC-BMAFUFKNSA-N. The full InChI is InChI=1S/C22H27F2N7O4/c1-13(27-34-3)20-12-31(28-26-20)15-4-6-29(7-5-15)21-18(23)8-16(9-19(21)24)30-11-17(35-22(30)33)10-25-14(2)32/h8-9,12,15,17H,4-7,10-11H2,1-3H3,(H,25,32)/b27-13+/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 491.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[3,5-difluoro-4-[4-[4-[(E)-N-methoxy-C-methylcarbonimidoyl]triazol-1-yl]piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 89204971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).