[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone

C25H27ClFN3O4 — CID 34820040

IUPAC[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C25H27ClFN3O4/c1-16-21(17(2)34-28-16)15-33-23-7-5-18(12-24(23)32-3)25(31)30-10-8-29(9-11-30)14-19-4-6-20(27)13-22(19)26/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyMELQBIXUYPVRSR-UHFFFAOYSA-N
MW487.96 g/mol
LogP4.63
Rot. Bonds7

About [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone

[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone (PubChem CID 34820040) has the molecular formula C25H27ClFN3O4 and a molecular weight of 487.96 g/mol. Its IUPAC name is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone.

Molecular Properties

Compound Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
PubChem CID34820040
Molecular FormulaC25H27ClFN3O4
Molecular Weight487.96 g/mol
Exact Mass487.17
IUPAC Name[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
SMILESCOc1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)ccc1OCc1c(C)noc1C
InChIInChI=1S/C25H27ClFN3O4/c1-16-21(17(2)34-28-16)15-33-23-7-5-18(12-24(23)32-3)25(31)30-10-8-29(9-11-30)14-19-4-6-20(27)13-22(19)26/h4-7,12-13H,8-11,14-15H2,1-3H3
InChIKeyMELQBIXUYPVRSR-UHFFFAOYSA-N
XLogP4.63
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.96
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55338031
1-[2-[4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55826784
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 29096865
3,4-dihydro-1H-isoquinolin-2-yl-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone
CID 27659563
2-[2-chloro-4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-6-methoxyphenoxy]acetamide
CID 34822497
[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 31729088
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442859
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]-(2-ethylpiperidin-1-yl)methanone
CID 51147869
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxybenzoate
CID 2637493
(4-benzylpiperazin-1-yl)-[4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19483844

Frequently Asked Questions

What is the IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone?
The IUPAC name of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone (CID 34820040) is [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone.
What is the SMILES notation for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone?
The canonical SMILES for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone is COc1cc(C(=O)N2CCN(Cc3ccc(F)cc3Cl)CC2)ccc1OCc1c(C)noc1C.
What is the InChIKey of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone?
The InChIKey is MELQBIXUYPVRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O4/c1-16-21(17(2)34-28-16)15-33-23-7-5-18(12-24(23)32-3)25(31)30-10-8-29(9-11-30)14-19-4-6-20(27)13-22(19)26/h4-7,12-13H,8-11,14-15H2,1-3H3.
What are the key properties of [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone?
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone has a molecular weight of 487.96 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]methanone is sourced from PubChem (CID 34820040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).