[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

C26H28F3N3O3 — CID 19490580

IUPAC[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cccc(OCc2c(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)noc2C)c1C
InChIInChI=1S/C26H28F3N3O3/c1-17-6-4-9-23(18(17)2)34-16-22-19(3)35-30-24(22)25(33)32-12-10-31(11-13-32)15-20-7-5-8-21(14-20)26(27,28)29/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyYZKVZPLEJQAPAZ-UHFFFAOYSA-N
MW487.52 g/mol
LogP5.16
Rot. Bonds6

About [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone

[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 19490580) has the molecular formula C26H28F3N3O3 and a molecular weight of 487.52 g/mol. Its IUPAC name is [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID19490580
Molecular FormulaC26H28F3N3O3
Molecular Weight487.52 g/mol
Exact Mass487.21
IUPAC Name[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
SMILESCc1cccc(OCc2c(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)noc2C)c1C
InChIInChI=1S/C26H28F3N3O3/c1-17-6-4-9-23(18(17)2)34-16-22-19(3)35-30-24(22)25(33)32-12-10-31(11-13-32)15-20-7-5-8-21(14-20)26(27,28)29/h4-9,14H,10-13,15-16H2,1-3H3
InChIKeyYZKVZPLEJQAPAZ-UHFFFAOYSA-N
XLogP5.16
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.52
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490559
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-[(2-methylphenoxy)methyl]-1,2-oxazol-3-yl]methanone
CID 19443140
(4-benzylpiperazin-1-yl)-[4-[(2,4-difluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19483844
[4-[(3,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19444372
[4-[(2-fluorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19490270
[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-[4-[(2-methoxyphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19442859
[4-[(4-ethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19444595
4-[(2,3-dimethylphenoxy)methyl]-5-methyl-N-[3-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 19490520
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-[5-methyl-4-(phenoxymethyl)-1,2-oxazol-3-yl]methanone
CID 19488152
[4-[(2-chlorophenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19443475
[4-[(2-methylphenoxy)methyl]thiophen-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19498840
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[4-[(2,5-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]methanone
CID 19444815

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone (CID 19490580) is [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is Cc1cccc(OCc2c(C(=O)N3CCN(Cc4cccc(C(F)(F)F)c4)CC3)noc2C)c1C.
What is the InChIKey of [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is YZKVZPLEJQAPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O3/c1-17-6-4-9-23(18(17)2)34-16-22-19(3)35-30-24(22)25(33)32-12-10-31(11-13-32)15-20-7-5-8-21(14-20)26(27,28)29/h4-9,14H,10-13,15-16H2,1-3H3.
What are the key properties of [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone?
[4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 487.52 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dimethylphenoxy)methyl]-5-methyl-1,2-oxazol-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 19490580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).