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

C23H22ClF2N3O3 — CID 19490286

IUPAC[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1COc1ccccc1F
InChIInChI=1S/C23H22ClF2N3O3/c1-15-17(14-31-21-8-3-2-6-20(21)26)22(27-32-15)23(30)29-11-9-28(10-12-29)13-16-18(24)5-4-7-19(16)25/h2-8H,9-14H2,1H3
InChIKeyYGSSQKLWIULNOH-UHFFFAOYSA-N
MW461.90 g/mol
LogP4.45
Rot. Bonds6

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

[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (PubChem CID 19490286) has the molecular formula C23H22ClF2N3O3 and a molecular weight of 461.90 g/mol. Its IUPAC name is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
PubChem CID19490286
Molecular FormulaC23H22ClF2N3O3
Molecular Weight461.90 g/mol
Exact Mass461.13
IUPAC Name[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
SMILESCc1onc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1COc1ccccc1F
InChIInChI=1S/C23H22ClF2N3O3/c1-15-17(14-31-21-8-3-2-6-20(21)26)22(27-32-15)23(30)29-11-9-28(10-12-29)13-16-18(24)5-4-7-19(16)25/h2-8H,9-14H2,1H3
InChIKeyYGSSQKLWIULNOH-UHFFFAOYSA-N
XLogP4.45
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.90
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19443475
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444381
[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490270
[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492661
(4-benzylpiperazin-1-yl)-[4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19483844
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 29096865
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442859
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488081
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(3-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19492644
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 19443140
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444815
[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490559

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The IUPAC name of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone (CID 19490286) is [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)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-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The canonical SMILES for [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is Cc1onc(C(=O)N2CCN(Cc3c(F)cccc3Cl)CC2)c1COc1ccccc1F.
What is the InChIKey of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
The InChIKey is YGSSQKLWIULNOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O3/c1-15-17(14-31-21-8-3-2-6-20(21)26)22(27-32-15)23(30)29-11-9-28(10-12-29)13-16-18(24)5-4-7-19(16)25/h2-8H,9-14H2,1H3.
What are the key properties of [4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone?
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone has a molecular weight of 461.90 g/mol, XLogP of 4.45, 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-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone is sourced from PubChem (CID 19490286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).