N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

C20H22F2N6O4 — CID 76560990

IUPACN-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCC(n4cc(C=O)nn4)C(F)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22F2N6O4/c1-12(30)23-7-15-9-27(20(31)32-15)14-2-3-18(16(21)6-14)26-5-4-19(17(22)10-26)28-8-13(11-29)24-25-28/h2-3,6,8,11,15,17,19H,4-5,7,9-10H2,1H3,(H,23,30)
InChIKeyHKAFGTMMUGOXPV-UHFFFAOYSA-N
MW448.43 g/mol
LogP1.48
Rot. Bonds6

About N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide

N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (PubChem CID 76560990) has the molecular formula C20H22F2N6O4 and a molecular weight of 448.43 g/mol. Its IUPAC name is N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
PubChem CID76560990
Molecular FormulaC20H22F2N6O4
Molecular Weight448.43 g/mol
Exact Mass448.17
IUPAC NameN-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
SMILESCC(=O)NCC1CN(c2ccc(N3CCC(n4cc(C=O)nn4)C(F)C3)c(F)c2)C(=O)O1
InChIInChI=1S/C20H22F2N6O4/c1-12(30)23-7-15-9-27(20(31)32-15)14-2-3-18(16(21)6-14)26-5-4-19(17(22)10-26)28-8-13(11-29)24-25-28/h2-3,6,8,11,15,17,19H,4-5,7,9-10H2,1H3,(H,23,30)
InChIKeyHKAFGTMMUGOXPV-UHFFFAOYSA-N
XLogP1.48
TPSA109.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.43
LogP ≤ 51.48
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'}

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Related Compounds

N-[[3-[3-fluoro-4-(4-formyltriazol-1-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 54175848
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-[3,5-difluoro-4-[3-fluoro-4-(tetrazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 68943203
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-[(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-(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
N-[[(5S)-3-[3-fluoro-4-(2,2,6,6-tetradeuteriomorpholin-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide;methane
CID 158186766
N-[[(5S)-3-[3-fluoro-4-[4-(6-methylpyridazin-3-yl)piperazin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10693819
N-[[(5S)-3-[3-fluoro-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18391862

Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The IUPAC name of N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide (CID 76560990) is N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide.
What is the SMILES notation for N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The canonical SMILES for N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is CC(=O)NCC1CN(c2ccc(N3CCC(n4cc(C=O)nn4)C(F)C3)c(F)c2)C(=O)O1.
What is the InChIKey of N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
The InChIKey is HKAFGTMMUGOXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O4/c1-12(30)23-7-15-9-27(20(31)32-15)14-2-3-18(16(21)6-14)26-5-4-19(17(22)10-26)28-8-13(11-29)24-25-28/h2-3,6,8,11,15,17,19H,4-5,7,9-10H2,1H3,(H,23,30).
What are the key properties of N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide?
N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide has a molecular weight of 448.43 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-fluoro-4-[3-fluoro-4-(4-formyltriazol-1-yl)piperidin-1-yl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide is sourced from PubChem (CID 76560990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).