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

C20H20FN7O3 — CID 87781129

IUPACN-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
SMILESN#CC=C1CCN(c2ccc(N3CC(Cn4cc(NC=O)nn4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H20FN7O3/c21-17-9-15(1-2-18(17)26-7-4-14(3-6-22)5-8-26)28-11-16(31-20(28)30)10-27-12-19(23-13-29)24-25-27/h1-3,9,12-13,16H,4-5,7-8,10-11H2,(H,23,29)
InChIKeyDQGZJVHEQOALPE-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.06
Rot. Bonds6

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

N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide (PubChem CID 87781129) has the molecular formula C20H20FN7O3 and a molecular weight of 425.42 g/mol. Its IUPAC name is N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide.

Molecular Properties

Compound NameN-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
PubChem CID87781129
Molecular FormulaC20H20FN7O3
Molecular Weight425.42 g/mol
Exact Mass425.16
IUPAC NameN-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
SMILESN#CC=C1CCN(c2ccc(N3CC(Cn4cc(NC=O)nn4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H20FN7O3/c21-17-9-15(1-2-18(17)26-7-4-14(3-6-22)5-8-26)28-11-16(31-20(28)30)10-27-12-19(23-13-29)24-25-27/h1-3,9,12-13,16H,4-5,7-8,10-11H2,(H,23,29)
InChIKeyDQGZJVHEQOALPE-UHFFFAOYSA-N
XLogP2.06
TPSA116.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[[(5S)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide
CID 87542207
N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]formamide
CID 24885427
1-[[(5R)-3-[3-fluoro-4-[4-(isocyanomethylidene)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 59754052
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-[1-[2-fluoro-4-[2-oxo-5-[(prop-2-enylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]piperidin-4-ylidene]acetonitrile
CID 69315927
2-[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]ethylthiourea
CID 87780523
2-bromo-N-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 69312135
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]-2,2-dimethylpropanamide
CID 24885626
[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
ethyl N-[[(5S)-3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]carbamate
CID 163637440
1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 69315415

Frequently Asked Questions

What is the IUPAC name of N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
The IUPAC name of N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide (CID 87781129) is N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide.
What is the SMILES notation for N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
The canonical SMILES for N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide is N#CC=C1CCN(c2ccc(N3CC(Cn4cc(NC=O)nn4)OC3=O)cc2F)CC1.
What is the InChIKey of N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
The InChIKey is DQGZJVHEQOALPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O3/c21-17-9-15(1-2-18(17)26-7-4-14(3-6-22)5-8-26)28-11-16(31-20(28)30)10-27-12-19(23-13-29)24-25-27/h1-3,9,12-13,16H,4-5,7-8,10-11H2,(H,23,29).
What are the key properties of N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide?
N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide has a molecular weight of 425.42 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[3-[4-[4-(cyanomethylidene)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazol-4-yl]formamide is sourced from PubChem (CID 87781129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).