[2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone

C28H21Cl3F3N3O3 — CID 59240233

IUPAC[2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1Cl)N1CCOCC1
InChIInChI=1S/C28H21Cl3F3N3O3/c29-22-2-1-3-23(30)26(22)37-19(15-25(35-37)28(32,33)34)16-40-20-7-4-17(5-8-20)18-6-9-21(24(31)14-18)27(38)36-10-12-39-13-11-36/h1-9,14-15H,10-13,16H2
InChIKeyDEBYQCPIIXWJFM-UHFFFAOYSA-N
MW610.85 g/mol
LogP7.57
Rot. Bonds6

About [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone

[2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone (PubChem CID 59240233) has the molecular formula C28H21Cl3F3N3O3 and a molecular weight of 610.85 g/mol. Its IUPAC name is [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
PubChem CID59240233
Molecular FormulaC28H21Cl3F3N3O3
Molecular Weight610.85 g/mol
Exact Mass609.06
IUPAC Name[2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1Cl)N1CCOCC1
InChIInChI=1S/C28H21Cl3F3N3O3/c29-22-2-1-3-23(30)26(22)37-19(15-25(35-37)28(32,33)34)16-40-20-7-4-17(5-8-20)18-6-9-21(24(31)14-18)27(38)36-10-12-39-13-11-36/h1-9,14-15H,10-13,16H2
InChIKeyDEBYQCPIIXWJFM-UHFFFAOYSA-N
XLogP7.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 59240450
[2-chloro-4-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 89267834
5-[[4-(3-chlorophenyl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 59240446
1-(2,6-dichlorophenyl)-5-[[4-(4-ethoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240292
4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine
CID 143695568
[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium
CID 87361665
2-[5-[[4-(1,3-benzodioxol-5-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazol-1-yl]-3-chloroaniline
CID 162556143
[4-[4-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]carbamic acid
CID 68553865
1-(2,6-dichlorophenyl)-5-[[4-(4-ethyl-2-methylcyclohexa-2,4-dien-1-yl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 71094388
methyl 3-[4-[[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzoate
CID 89267882
1-[3-[[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]ethanone
CID 59240080
1-(6-chlorocyclohexa-1,3-dien-1-yl)-5-[[4-(3-methylsulfonylphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 89267791

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone (CID 59240233) is [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone is O=C(c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1Cl)N1CCOCC1.
What is the InChIKey of [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
The InChIKey is DEBYQCPIIXWJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21Cl3F3N3O3/c29-22-2-1-3-23(30)26(22)37-19(15-25(35-37)28(32,33)34)16-40-20-7-4-17(5-8-20)18-6-9-21(24(31)14-18)27(38)36-10-12-39-13-11-36/h1-9,14-15H,10-13,16H2.
What are the key properties of [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone?
[2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone has a molecular weight of 610.85 g/mol, XLogP of 7.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 59240233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).