[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone

C25H27ClFN3O3 — CID 19444381

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1cc(C)cc(OCc2c(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)noc2C)c1
InChIInChI=1S/C25H27ClFN3O3/c1-16-11-17(2)13-19(12-16)32-15-21-18(3)33-28-24(21)25(31)30-9-7-29(8-10-30)14-20-22(26)5-4-6-23(20)27/h4-6,11-13H,7-10,14-15H2,1-3H3
InChIKeyMIUYYYUGHUAQFP-UHFFFAOYSA-N
MW471.96 g/mol
LogP4.93
Rot. Bonds6

About [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 19444381) has the molecular formula C25H27ClFN3O3 and a molecular weight of 471.96 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID19444381
Molecular FormulaC25H27ClFN3O3
Molecular Weight471.96 g/mol
Exact Mass471.17
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1cc(C)cc(OCc2c(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)noc2C)c1
InChIInChI=1S/C25H27ClFN3O3/c1-16-11-17(2)13-19(12-16)32-15-21-18(3)33-28-24(21)25(31)30-9-7-29(8-10-30)14-20-22(26)5-4-6-23(20)27/h4-6,11-13H,7-10,14-15H2,1-3H3
InChIKeyMIUYYYUGHUAQFP-UHFFFAOYSA-N
XLogP4.93
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.96
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19490286
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661
[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19444372
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 29096865
[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19443475
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492644
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488081
[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490270
N-[4-chloro-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazole-3-carboxamide
CID 19444359
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[4-[(4-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19443855
azepan-1-yl-[5-methyl-4-[(3-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 19488187
[4-[(4-ethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19444595

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (CID 19444381) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.
What is the SMILES notation for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is Cc1cc(C)cc(OCc2c(C(=O)N3CCN(Cc4c(F)cccc4Cl)CC3)noc2C)c1.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is MIUYYYUGHUAQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O3/c1-16-11-17(2)13-19(12-16)32-15-21-18(3)33-28-24(21)25(31)30-9-7-29(8-10-30)14-20-22(26)5-4-6-23(20)27/h4-6,11-13H,7-10,14-15H2,1-3H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 471.96 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 19444381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).