4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole

C22H22ClFN2O2 — CID 42415863

IUPAC4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(F)c2)nc1CN1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClFN2O2/c1-15-21(25-22(27-15)16-4-2-6-18(24)12-16)14-26-10-8-19(9-11-26)28-20-7-3-5-17(23)13-20/h2-7,12-13,19H,8-11,14H2,1H3
InChIKeyNOESWKWDNOZREF-UHFFFAOYSA-N
MW400.88 g/mol
LogP5.49
Rot. Bonds5

About 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole

4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole (PubChem CID 42415863) has the molecular formula C22H22ClFN2O2 and a molecular weight of 400.88 g/mol. Its IUPAC name is 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole.

Molecular Properties

Compound Name4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole
PubChem CID42415863
Molecular FormulaC22H22ClFN2O2
Molecular Weight400.88 g/mol
Exact Mass400.14
IUPAC Name4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole
SMILESCc1oc(-c2cccc(F)c2)nc1CN1CCC(Oc2cccc(Cl)c2)CC1
InChIInChI=1S/C22H22ClFN2O2/c1-15-21(25-22(27-15)16-4-2-6-18(24)12-16)14-26-10-8-19(9-11-26)28-20-7-3-5-17(23)13-20/h2-7,12-13,19H,8-11,14H2,1H3
InChIKeyNOESWKWDNOZREF-UHFFFAOYSA-N
XLogP5.49
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.88
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperidin-4-yl]methanamine
CID 56760461
2-(3-chlorophenyl)-4-[[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084971
2-(3-chlorophenyl)-4-[[4-(5-fluoro-2-methylphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084970
4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-2-(4-fluorophenyl)-5-methyl-1,3-oxazole
CID 42094310
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-cyclopentylpiperidine-4-carboxamide
CID 20859881
2-(3-chlorophenyl)-5-methyl-4-[[(3R)-3-methylpiperazin-1-yl]methyl]-1,3-oxazole
CID 95216234
1-cyclopentyl-4-[[2-(3-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]piperazin-2-one
CID 42345695
2-(3-chlorophenyl)-4-[[4-(3-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 53084976
2-[(2S)-4-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]morpholin-2-yl]ethanol
CID 95394340
2-(3-chlorophenyl)-4-[[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 45208727
2-(4-fluorophenyl)-4-[[4-(2-methoxyethoxy)piperidin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 42210352
1-[[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 3236063

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole?
The IUPAC name of 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole (CID 42415863) is 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole.
What is the SMILES notation for 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole?
The canonical SMILES for 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole is Cc1oc(-c2cccc(F)c2)nc1CN1CCC(Oc2cccc(Cl)c2)CC1.
What is the InChIKey of 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole?
The InChIKey is NOESWKWDNOZREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN2O2/c1-15-21(25-22(27-15)16-4-2-6-18(24)12-16)14-26-10-8-19(9-11-26)28-20-7-3-5-17(23)13-20/h2-7,12-13,19H,8-11,14H2,1H3.
What are the key properties of 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole?
4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole has a molecular weight of 400.88 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chlorophenoxy)piperidin-1-yl]methyl]-2-(3-fluorophenyl)-5-methyl-1,3-oxazole is sourced from PubChem (CID 42415863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).