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

C22H21ClF2N4O2 — CID 46051611

IUPAC2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H21ClF2N4O2/c23-18-11-15(1-6-19(18)25)12-28-7-9-29(10-8-28)13-21-27-20(14-31-21)22(30)26-17-4-2-16(24)3-5-17/h1-6,11,14H,7-10,12-13H2,(H,26,30)
InChIKeyZXJVCFZNSPVUPX-UHFFFAOYSA-N
MW446.89 g/mol
LogP4.18
Rot. Bonds6

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

2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (PubChem CID 46051611) has the molecular formula C22H21ClF2N4O2 and a molecular weight of 446.89 g/mol. Its IUPAC name is 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
PubChem CID46051611
Molecular FormulaC22H21ClF2N4O2
Molecular Weight446.89 g/mol
Exact Mass446.13
IUPAC Name2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
SMILESO=C(Nc1ccc(F)cc1)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C22H21ClF2N4O2/c23-18-11-15(1-6-19(18)25)12-28-7-9-29(10-8-28)13-21-27-20(14-31-21)22(30)26-17-4-2-16(24)3-5-17/h1-6,11,14H,7-10,12-13H2,(H,26,30)
InChIKeyZXJVCFZNSPVUPX-UHFFFAOYSA-N
XLogP4.18
TPSA61.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.89
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-chlorophenyl)-2-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42856234
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986478
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxy-3-methylbutyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986472
N-(4-fluorophenyl)-2-[[4-(2-fluorophenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 42850775
N-(3-fluorophenyl)-2-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46051636
N-(3-chloro-4-fluorophenyl)-2-[[4-[(2R)-2-hydroxypentyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986474
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-[2-(2-methoxyphenyl)ethyl]-1,3-oxazole-4-carboxamide
CID 46051837
2-[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 22195442
N-(4-chlorophenyl)-2-[[4-[(2S)-2-hydroxy-3-morpholin-4-ylpropyl]piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 92986509
2-[(4-benzhydrylpiperazin-1-yl)methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 46055785
2-[[4-[3-[di(propan-2-yl)amino]-2-hydroxypropyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide
CID 42855795
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-cyclohexyl-N-methyl-1,3-oxazole-4-carboxamide
CID 42856485

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide (CID 46051611) is 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is O=C(Nc1ccc(F)cc1)c1coc(CN2CCN(Cc3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
The InChIKey is ZXJVCFZNSPVUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4O2/c23-18-11-15(1-6-19(18)25)12-28-7-9-29(10-8-28)13-21-27-20(14-31-21)22(30)26-17-4-2-16(24)3-5-17/h1-6,11,14H,7-10,12-13H2,(H,26,30).
What are the key properties of 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide?
2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide has a molecular weight of 446.89 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]methyl]-N-(4-fluorophenyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46051611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).