N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C18H17ClF5N3O2 — CID 1205173

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCN(C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C18H17ClF5N3O2/c1-26(11-6-8-12(9-7-11)29-18(19,23)24)15(28)10-27-14-5-3-2-4-13(14)16(25-27)17(20,21)22/h6-9H,2-5,10H2,1H3
InChIKeyVMAISRFBXPMQCM-UHFFFAOYSA-N
MW437.80 g/mol
LogP4.61
Rot. Bonds5

About N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 1205173) has the molecular formula C18H17ClF5N3O2 and a molecular weight of 437.80 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID1205173
Molecular FormulaC18H17ClF5N3O2
Molecular Weight437.80 g/mol
Exact Mass437.09
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCN(C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccc(OC(F)(F)Cl)cc1
InChIInChI=1S/C18H17ClF5N3O2/c1-26(11-6-8-12(9-7-11)29-18(19,23)24)15(28)10-27-14-5-3-2-4-13(14)16(25-27)17(20,21)22/h6-9H,2-5,10H2,1H3
InChIKeyVMAISRFBXPMQCM-UHFFFAOYSA-N
XLogP4.61
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.80
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 1205173) is N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CN(C(=O)Cn1nc(C(F)(F)F)c2c1CCCC2)c1ccc(OC(F)(F)Cl)cc1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is VMAISRFBXPMQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF5N3O2/c1-26(11-6-8-12(9-7-11)29-18(19,23)24)15(28)10-27-14-5-3-2-4-13(14)16(25-27)17(20,21)22/h6-9H,2-5,10H2,1H3.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 437.80 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-N-methyl-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 1205173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).