N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide

C20H15ClF3N3O3 — CID 166626384

IUPACN-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide
SMILESO=C(Cc1nn(C2CC2)c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H15ClF3N3O3/c21-15-9-11(5-8-17(15)30-20(22,23)24)25-18(28)10-16-13-3-1-2-4-14(13)19(29)27(26-16)12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,25,28)
InChIKeyABVFVDOETADVTL-UHFFFAOYSA-N
MW437.81 g/mol
LogP4.46
Rot. Bonds5

About N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide

N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide (PubChem CID 166626384) has the molecular formula C20H15ClF3N3O3 and a molecular weight of 437.81 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide
PubChem CID166626384
Molecular FormulaC20H15ClF3N3O3
Molecular Weight437.81 g/mol
Exact Mass437.08
IUPAC NameN-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide
SMILESO=C(Cc1nn(C2CC2)c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C20H15ClF3N3O3/c21-15-9-11(5-8-17(15)30-20(22,23)24)25-18(28)10-16-13-3-1-2-4-14(13)19(29)27(26-16)12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,25,28)
InChIKeyABVFVDOETADVTL-UHFFFAOYSA-N
XLogP4.46
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.81
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-methoxyphenyl)-2-(3-methyl-4-oxo-3,4-dihydrophthalazin-1-yl)acetamide
CID 758936
N-(4-chloro-3-methoxy-phenyl)-2-(3-methyl-4-oxo-phthalazin-1-yl)acetamide
CID 71552169
4-{[4-(trifluoromethoxy)anilino]methyl}-1(2H)-phthalazinone
CID 1485947
3-(4-(4-chlorophenyl)-1-oxophthalazin-2(1H)-yl)-N-(4-methoxyphenyl)propanamide
CID 1887235
3-[2-(3-Chloro-4-methoxyanilino)-2-oxoethyl]-4-oxophthalazine-1-carboxylic acid
CID 2388047
2-{[3-(3-Chloro-4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}-N-(2-methoxyethyl)acetamide
CID 9551209
3-(3-chloro-4-methoxyphenyl)-4-oxo-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]-3,4-dihydrophthalazine-1-carboxamide
CID 15999861
2-{[3-(3-Chloro-4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}-N-(propan-2-YL)acetamide
CID 16001835
2-{[3-(3-chloro-4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-yl]formamido}-N,N-diethylacetamide
CID 16002109
Ethyl 2-(2-{[3-(3-chloro-4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}acetamido)acetate
CID 16194046
3-(3-Chloro-4-methoxyphenyl)-N-[2-(4-methylpiperidin-1-YL)-2-oxoethyl]-4-oxo-3,4-dihydrophthalazine-1-carboxamide
CID 22334049
2-{[3-(3-Chloro-4-methoxyphenyl)-4-oxo-3,4-dihydrophthalazin-1-YL]formamido}-N-(3-methoxypropyl)acetamide
CID 22334083

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide?
The IUPAC name of N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide (CID 166626384) is N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide?
The canonical SMILES for N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide is O=C(Cc1nn(C2CC2)c(=O)c2ccccc12)Nc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide?
The InChIKey is ABVFVDOETADVTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O3/c21-15-9-11(5-8-17(15)30-20(22,23)24)25-18(28)10-16-13-3-1-2-4-14(13)19(29)27(26-16)12-6-7-12/h1-5,8-9,12H,6-7,10H2,(H,25,28).
What are the key properties of N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide?
N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide has a molecular weight of 437.81 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(trifluoromethoxy)phenyl]-2-(3-cyclopropyl-4-oxophthalazin-1-yl)acetamide is sourced from PubChem (CID 166626384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).