[1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid

C23H29FN4O4 — CID 69313036

IUPAC[1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid
SMILESCC(C#N)=C1CCN(c2ccc(N3CC(CC(NC(=O)O)C(C)C)OC3=O)cc2F)CC1
InChIInChI=1S/C23H29FN4O4/c1-14(2)20(26-22(29)30)11-18-13-28(23(31)32-18)17-4-5-21(19(24)10-17)27-8-6-16(7-9-27)15(3)12-25/h4-5,10,14,18,20,26H,6-9,11,13H2,1-3H3,(H,29,30)
InChIKeyFSLPXGBAWSYSKS-UHFFFAOYSA-N
MW444.51 g/mol
LogP4.27
Rot. Bonds6

About [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid

[1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid (PubChem CID 69313036) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid
PubChem CID69313036
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name[1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid
SMILESCC(C#N)=C1CCN(c2ccc(N3CC(CC(NC(=O)O)C(C)C)OC3=O)cc2F)CC1
InChIInChI=1S/C23H29FN4O4/c1-14(2)20(26-22(29)30)11-18-13-28(23(31)32-18)17-4-5-21(19(24)10-17)27-8-6-16(7-9-27)15(3)12-25/h4-5,10,14,18,20,26H,6-9,11,13H2,1-3H3,(H,29,30)
InChIKeyFSLPXGBAWSYSKS-UHFFFAOYSA-N
XLogP4.27
TPSA105.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.27
H-Bond Donors ≤ 52
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

2-[1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorophenyl]piperidin-4-ylidene]propanenitrile
CID 69315436
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-[4-[(4Z)-4-(1-cyanoethylidene)-3-fluoropiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 24887566
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-[[3-[4-[4-(1-cyano-2-morpholin-4-yl-2-sulfanylideneethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87954139
N-[[(5S)-3-[4-[4-(1-cyano-2-morpholin-4-yl-2-oxoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 71083915
3-(3-fluoro-4-morpholin-4-ylphenyl)-5-(2-methylpropyl)-1,3-oxazolidin-2-one
CID 91473746
[1-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-2-methylpropan-2-yl]carbamic acid
CID 69313478
N-[[3-[4-[4-(2-cyano-2-hydroxyethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 87954086
N-[[3-[4-[4-[cyano(pyridin-2-yl)methylidene]piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69310459
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
N-[[3-[3-fluoro-4-(4-phenylpiperazin-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 67226556

Frequently Asked Questions

What is the IUPAC name of [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid?
The IUPAC name of [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid (CID 69313036) is [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid is CC(C#N)=C1CCN(c2ccc(N3CC(CC(NC(=O)O)C(C)C)OC3=O)cc2F)CC1.
What is the InChIKey of [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid?
The InChIKey is FSLPXGBAWSYSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-14(2)20(26-22(29)30)11-18-13-28(23(31)32-18)17-4-5-21(19(24)10-17)27-8-6-16(7-9-27)15(3)12-25/h4-5,10,14,18,20,26H,6-9,11,13H2,1-3H3,(H,29,30).
What are the key properties of [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid?
[1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid has a molecular weight of 444.51 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[4-[4-(1-cyanoethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]-3-methylbutan-2-yl]carbamic acid is sourced from PubChem (CID 69313036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).