N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

C20H26ClFN4O3 — CID 46051349

IUPACN-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)C(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(F)c(Cl)c3)co2)CC1
InChIInChI=1S/C20H26ClFN4O3/c1-13(2)18(27)10-25-5-7-26(8-6-25)11-19-24-17(12-29-19)20(28)23-14-3-4-16(22)15(21)9-14/h3-4,9,12-13,18,27H,5-8,10-11H2,1-2H3,(H,23,28)
InChIKeyDQOWDTFRRNOULH-UHFFFAOYSA-N
MW424.90 g/mol
LogP2.85
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 46051349) has the molecular formula C20H26ClFN4O3 and a molecular weight of 424.90 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
PubChem CID46051349
Molecular FormulaC20H26ClFN4O3
Molecular Weight424.90 g/mol
Exact Mass424.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
SMILESCC(C)C(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(F)c(Cl)c3)co2)CC1
InChIInChI=1S/C20H26ClFN4O3/c1-13(2)18(27)10-25-5-7-26(8-6-25)11-19-24-17(12-29-19)20(28)23-14-3-4-16(22)15(21)9-14/h3-4,9,12-13,18,27H,5-8,10-11H2,1-2H3,(H,23,28)
InChIKeyDQOWDTFRRNOULH-UHFFFAOYSA-N
XLogP2.85
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.90
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide (CID 46051349) is N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is CC(C)C(O)CN1CCN(Cc2nc(C(=O)Nc3ccc(F)c(Cl)c3)co2)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
The InChIKey is DQOWDTFRRNOULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O3/c1-13(2)18(27)10-25-5-7-26(8-6-25)11-19-24-17(12-29-19)20(28)23-14-3-4-16(22)15(21)9-14/h3-4,9,12-13,18,27H,5-8,10-11H2,1-2H3,(H,23,28).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 424.90 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[[4-(2-hydroxy-3-methylbutyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).