N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide

C22H27FN4O3 — CID 24885626

IUPACN-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)20(28)25-13-17-14-27(21(29)30-17)16-4-5-19(18(23)12-16)26-10-7-15(6-9-24)8-11-26/h4-6,12,17H,7-8,10-11,13-14H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyLCEKZGXUNGNQLN-KRWDZBQOSA-N
MW414.48 g/mol
LogP3.36
Rot. Bonds4

About N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide

N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide (PubChem CID 24885626) has the molecular formula C22H27FN4O3 and a molecular weight of 414.48 g/mol. Its IUPAC name is N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
PubChem CID24885626
Molecular FormulaC22H27FN4O3
Molecular Weight414.48 g/mol
Exact Mass414.21
IUPAC NameN-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1
InChIInChI=1S/C22H27FN4O3/c1-22(2,3)20(28)25-13-17-14-27(21(29)30-17)16-4-5-19(18(23)12-16)26-10-7-15(6-9-24)8-11-26/h4-6,12,17H,7-8,10-11,13-14H2,1-3H3,(H,25,28)/t17-/m0/s1
InChIKeyLCEKZGXUNGNQLN-KRWDZBQOSA-N
XLogP3.36
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.36
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

2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 163637440
N-[[(5S)-3-[4-[(3E)-3-(cyanomethylidene)pyrrolidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10428466
2-amino-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]ethanethioamide
CID 87781239
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427
[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-[[(5S)-3-(3-fluoro-4-morpholin-4-ylphenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide
CID 10156575
N-[[(5S)-3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2,2-trifluoroacetamide
CID 89259798
2-[1-[2-fluoro-4-[2-oxo-5-[(prop-2-enylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 69315927
2-[1-[2-fluoro-4-[(5S)-2-oxo-5-prop-2-enyl-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 24885853
2-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]ethylthiourea
CID 87780523
2-cyano-N-[[3-[4-[(4Z)-4-(cyanomethylidene)-3-methylpiperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312989

Frequently Asked Questions

What is the IUPAC name of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide (CID 24885626) is N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NC[C@H]1CN(c2ccc(N3CCC(=CC#N)CC3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide?
The InChIKey is LCEKZGXUNGNQLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27FN4O3/c1-22(2,3)20(28)25-13-17-14-27(21(29)30-17)16-4-5-19(18(23)12-16)26-10-7-15(6-9-24)8-11-26/h4-6,12,17H,7-8,10-11,13-14H2,1-3H3,(H,25,28)/t17-/m0/s1.
What are the key properties of N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide?
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide has a molecular weight of 414.48 g/mol, XLogP of 3.36, 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-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 24885626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).