[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

C30H26Cl3F2N3O3 — CID 46091181

IUPAC[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26Cl3F2N3O3/c1-18-27(29(36-41-18)28-22(32)4-2-5-23(28)33)30(39)38-14-12-37(13-15-38)16-26(19-8-10-20(31)11-9-19)40-17-21-24(34)6-3-7-25(21)35/h2-11,26H,12-17H2,1H3
InChIKeyCXJVMGPVQYWODD-UHFFFAOYSA-N
MW620.91 g/mol
LogP7.60
Rot. Bonds8

About [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone

[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (PubChem CID 46091181) has the molecular formula C30H26Cl3F2N3O3 and a molecular weight of 620.91 g/mol. Its IUPAC name is [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
PubChem CID46091181
Molecular FormulaC30H26Cl3F2N3O3
Molecular Weight620.91 g/mol
Exact Mass619.10
IUPAC Name[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C30H26Cl3F2N3O3/c1-18-27(29(36-41-18)28-22(32)4-2-5-23(28)33)30(39)38-14-12-37(13-15-38)16-26(19-8-10-20(31)11-9-19)40-17-21-24(34)6-3-7-25(21)35/h2-11,26H,12-17H2,1H3
InChIKeyCXJVMGPVQYWODD-UHFFFAOYSA-N
XLogP7.60
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.91
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone with MolForge

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Related Compounds

[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,6-dichlorophenyl)methanone
CID 98330483
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3,4-dichlorophenyl)methanone
CID 46092252
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92770659
[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 98379527
[4-[(2S)-2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(3-methyl-1-benzofuran-2-yl)methanone
CID 92819993
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-[(2R)-2-prop-2-enoxy-2-(3-pyrrolidin-1-ylphenyl)ethyl]piperazin-1-yl]methanone
CID 98188757
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 46092245
3-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carbonyl]benzonitrile
CID 46090436
1-benzothiophen-2-yl-[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46091177
4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]-N-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 46099146
[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26263670
N-benzoyl-4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazine-1-carboxamide
CID 46109201

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The IUPAC name of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone (CID 46091181) is [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The canonical SMILES for [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N1CCN(CC(OCc2c(F)cccc2F)c2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
The InChIKey is CXJVMGPVQYWODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl3F2N3O3/c1-18-27(29(36-41-18)28-22(32)4-2-5-23(28)33)30(39)38-14-12-37(13-15-38)16-26(19-8-10-20(31)11-9-19)40-17-21-24(34)6-3-7-25(21)35/h2-11,26H,12-17H2,1H3.
What are the key properties of [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone?
[4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone has a molecular weight of 620.91 g/mol, XLogP of 7.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methoxy]ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 46091181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).