1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile

C20H20FN7O2 — CID 69315415

IUPAC1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
SMILESN#CCC1CCN(c2ccc(N3C[C@@H](Cn4cc(C#N)nn4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H20FN7O2/c21-18-9-16(1-2-19(18)26-7-4-14(3-6-22)5-8-26)28-13-17(30-20(28)29)12-27-11-15(10-23)24-25-27/h1-2,9,11,14,17H,3-5,7-8,12-13H2/t17-/m1/s1
InChIKeyOWQHPIKYWZUWBD-QGZVFWFLSA-N
MW409.43 g/mol
LogP2.44
Rot. Bonds5

About 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile

1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile (PubChem CID 69315415) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile.

Molecular Properties

Compound Name1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
PubChem CID69315415
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
SMILESN#CCC1CCN(c2ccc(N3C[C@@H](Cn4cc(C#N)nn4)OC3=O)cc2F)CC1
InChIInChI=1S/C20H20FN7O2/c21-18-9-16(1-2-19(18)26-7-4-14(3-6-22)5-8-26)28-13-17(30-20(28)29)12-27-11-15(10-23)24-25-27/h1-2,9,11,14,17H,3-5,7-8,12-13H2/t17-/m1/s1
InChIKeyOWQHPIKYWZUWBD-QGZVFWFLSA-N
XLogP2.44
TPSA111.07 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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-[2-[2-fluoro-4-[(5R)-2-oxo-5-(triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]acetonitrile
CID 71595486
N-[[3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-2-sulfanylacetamide
CID 87780130
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
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
1-[[3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 23441535
1-[[(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carboxamide
CID 59363273
6-[4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]piperazin-1-yl]pyridazine-3-carbonitrile
CID 21356602
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
(5R)-3-(3-fluoro-4-piperazin-1-ylphenyl)-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one;dihydrochloride
CID 69364107
(5R)-3-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-fluorophenyl]-5-(triazol-1-ylmethyl)-1,3-oxazolidin-2-one
CID 10179280
(5R)-3-(3-fluoro-4-methylphenyl)-5-[[4-(fluoromethyl)triazol-1-yl]methyl]-1,3-oxazolidin-2-one
CID 148664215

Frequently Asked Questions

What is the IUPAC name of 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile?
The IUPAC name of 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile (CID 69315415) is 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile.
What is the SMILES notation for 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile?
The canonical SMILES for 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile is N#CCC1CCN(c2ccc(N3C[C@@H](Cn4cc(C#N)nn4)OC3=O)cc2F)CC1.
What is the InChIKey of 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile?
The InChIKey is OWQHPIKYWZUWBD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20FN7O2/c21-18-9-16(1-2-19(18)26-7-4-14(3-6-22)5-8-26)28-13-17(30-20(28)29)12-27-11-15(10-23)24-25-27/h1-2,9,11,14,17H,3-5,7-8,12-13H2/t17-/m1/s1.
What are the key properties of 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile?
1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile has a molecular weight of 409.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(5S)-3-[4-[4-(cyanomethyl)piperidin-1-yl]-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile is sourced from PubChem (CID 69315415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).