N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H22F2N4O3 — CID 24887566

IUPACN-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CC/C(=C(\C)C#N)C(F)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22F2N4O3/c1-12(8-23)16-5-6-25(11-18(16)22)19-4-3-14(7-17(19)21)26-10-15(29-20(26)28)9-24-13(2)27/h3-4,7,15,18H,5-6,9-11H2,1-2H3,(H,24,27)/b16-12-/t15-,18?/m0/s1
InChIKeyDFFKSRWKIUWFER-OBWFBHKUSA-N
MW404.42 g/mol
LogP2.68
Rot. Bonds4

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

N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 24887566) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID24887566
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC NameN-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NC[C@H]1CN(c2ccc(N3CC/C(=C(\C)C#N)C(F)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22F2N4O3/c1-12(8-23)16-5-6-25(11-18(16)22)19-4-3-14(7-17(19)21)26-10-15(29-20(26)28)9-24-13(2)27/h3-4,7,15,18H,5-6,9-11H2,1-2H3,(H,24,27)/b16-12-/t15-,18?/m0/s1
InChIKeyDFFKSRWKIUWFER-OBWFBHKUSA-N
XLogP2.68
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[(5S)-3-[4-[(3S)-3-cyanopyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 44610035
N-[[3-[4-(3-cyanopyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67132306
N-[[(5S)-3-[4-[4-(1-cyano-3-hydroxypropylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69315422
N-[[(5S)-3-[4-(3,4-dihydroxypyrrolidin-1-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 86725189
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
N-[[(5S)-3-[4-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994592
N-[[3-[4-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69313085
N-[[(5S)-3-[3-fluoro-4-[(3S,4Z)-3-hydroxy-4-hydroxyiminopiperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 59994648
N-[[3-[4-[4-(cyanomethyl)piperazin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 21462595
N-[[(5S)-3-[4-(3-azabicyclo[3.1.0]hexan-3-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 11290525
N-[[3-[4-[(5R)-3-azabicyclo[3.1.0]hexan-3-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 142224217
N-[[3-[3-fluoro-4-(1,5-thiazocan-5-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 126483722

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 24887566) is N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NC[C@H]1CN(c2ccc(N3CC/C(=C(\C)C#N)C(F)C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is DFFKSRWKIUWFER-OBWFBHKUSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-12(8-23)16-5-6-25(11-18(16)22)19-4-3-14(7-17(19)21)26-10-15(29-20(26)28)9-24-13(2)27/h3-4,7,15,18H,5-6,9-11H2,1-2H3,(H,24,27)/b16-12-/t15-,18?/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 404.42 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(5S)-3-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 24887566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).