2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide

C19H15ClF5N3O3 — CID 89267935

IUPAC2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H15ClF5N3O3/c20-13-3-1-2-4-14(13)28-17(9-15(27-28)19(23,24)25)30-10-16(29)26-11-5-7-12(8-6-11)31-18(21)22/h1-2,4-9,13,18H,3,10H2,(H,26,29)
InChIKeyPGSXZXBRQKCRMG-UHFFFAOYSA-N
MW463.79 g/mol
LogP4.93
Rot. Bonds7

About 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide

2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide (PubChem CID 89267935) has the molecular formula C19H15ClF5N3O3 and a molecular weight of 463.79 g/mol. Its IUPAC name is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide.

Molecular Properties

Compound Name2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
PubChem CID89267935
Molecular FormulaC19H15ClF5N3O3
Molecular Weight463.79 g/mol
Exact Mass463.07
IUPAC Name2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide
SMILESO=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H15ClF5N3O3/c20-13-3-1-2-4-14(13)28-17(9-15(27-28)19(23,24)25)30-10-16(29)26-11-5-7-12(8-6-11)31-18(21)22/h1-2,4-9,13,18H,3,10H2,(H,26,29)
InChIKeyPGSXZXBRQKCRMG-UHFFFAOYSA-N
XLogP4.93
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.79
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide?
The IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide (CID 89267935) is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide.
What is the SMILES notation for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide?
The canonical SMILES for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide is O=C(COc1cc(C(F)(F)F)nn1C1=CC=CCC1Cl)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide?
The InChIKey is PGSXZXBRQKCRMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF5N3O3/c20-13-3-1-2-4-14(13)28-17(9-15(27-28)19(23,24)25)30-10-16(29)26-11-5-7-12(8-6-11)31-18(21)22/h1-2,4-9,13,18H,3,10H2,(H,26,29).
What are the key properties of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide?
2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide has a molecular weight of 463.79 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-[4-(difluoromethoxy)phenyl]acetamide is sourced from PubChem (CID 89267935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).