N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide

C27H20Cl2F3N3O2 — CID 59240401

IUPACN-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C27H20Cl2F3N3O2/c28-22-2-1-3-23(29)25(22)35-20(14-24(34-35)27(30,31)32)15-37-21-12-8-17(9-13-21)16-4-6-18(7-5-16)26(36)33-19-10-11-19/h1-9,12-14,19H,10-11,15H2,(H,33,36)
InChIKeyBZEZJJXRUWDURZ-UHFFFAOYSA-N
MW546.38 g/mol
LogP7.34
Rot. Bonds7

About N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide

N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide (PubChem CID 59240401) has the molecular formula C27H20Cl2F3N3O2 and a molecular weight of 546.38 g/mol. Its IUPAC name is N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide
PubChem CID59240401
Molecular FormulaC27H20Cl2F3N3O2
Molecular Weight546.38 g/mol
Exact Mass545.09
IUPAC NameN-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide
SMILESO=C(NC1CC1)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1
InChIInChI=1S/C27H20Cl2F3N3O2/c28-22-2-1-3-23(29)25(22)35-20(14-24(34-35)27(30,31)32)15-37-21-12-8-17(9-13-21)16-4-6-18(7-5-16)26(36)33-19-10-11-19/h1-9,12-14,19H,10-11,15H2,(H,33,36)
InChIKeyBZEZJJXRUWDURZ-UHFFFAOYSA-N
XLogP7.34
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.38
LogP ≤ 57.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dichlorophenyl)-5-[[4-(4-ethoxyphenyl)phenoxy]methyl]-3-(trifluoromethyl)pyrazole
CID 59240292
5-[[4-(3-chlorophenyl)phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 59240446
[2-chloro-5-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-pyrrolidin-1-ylmethanone
CID 59240450
1-(2,6-dichlorophenyl)-3-(trifluoromethyl)-5-[[4-(3,4,5-trifluorophenyl)phenoxy]methyl]pyrazole
CID 59240310
[4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]methyl-trimethylazanium
CID 87361665
[2-chloro-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]phenyl]-morpholin-4-ylmethanone
CID 59240233
5-[[4-[4-chloro-3-(1-pyrrolidin-1-ylethenyl)phenyl]phenoxy]methyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 143695079
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
5-[[4-(3-chlorophenyl)cyclohexa-1,5-dien-1-yl]oxymethyl]-1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazole
CID 89267871
4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]-3-methylphenyl]benzaldehyde;4-methylmorpholine
CID 143695568

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide?
The IUPAC name of N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide (CID 59240401) is N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide.
What is the SMILES notation for N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide?
The canonical SMILES for N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide is O=C(NC1CC1)c1ccc(-c2ccc(OCc3cc(C(F)(F)F)nn3-c3c(Cl)cccc3Cl)cc2)cc1.
What is the InChIKey of N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide?
The InChIKey is BZEZJJXRUWDURZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2F3N3O2/c28-22-2-1-3-23(29)25(22)35-20(14-24(34-35)27(30,31)32)15-37-21-12-8-17(9-13-21)16-4-6-18(7-5-16)26(36)33-19-10-11-19/h1-9,12-14,19H,10-11,15H2,(H,33,36).
What are the key properties of N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide?
N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide has a molecular weight of 546.38 g/mol, XLogP of 7.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[4-[[1-(2,6-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methoxy]phenyl]benzamide is sourced from PubChem (CID 59240401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).