N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

C20H16ClF5N4O3 — CID 162364314

IUPACN-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)Nc2cc(Cl)c(=O)n(C(F)F)c2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H16ClF5N4O3/c1-9(2)16-13-5-10(20(24,25)26)3-4-12(13)17(32)30(28-16)8-15(31)27-11-6-14(21)18(33)29(7-11)19(22)23/h3-7,9,19H,8H2,1-2H3,(H,27,31)
InChIKeyWPISKSWRDDBXNH-UHFFFAOYSA-N
MW490.82 g/mol
LogP4.39
Rot. Bonds5

About N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (PubChem CID 162364314) has the molecular formula C20H16ClF5N4O3 and a molecular weight of 490.82 g/mol. Its IUPAC name is N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
PubChem CID162364314
Molecular FormulaC20H16ClF5N4O3
Molecular Weight490.82 g/mol
Exact Mass490.08
IUPAC NameN-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCC(C)c1nn(CC(=O)Nc2cc(Cl)c(=O)n(C(F)F)c2)c(=O)c2ccc(C(F)(F)F)cc12
InChIInChI=1S/C20H16ClF5N4O3/c1-9(2)16-13-5-10(20(24,25)26)3-4-12(13)17(32)30(28-16)8-15(31)27-11-6-14(21)18(33)29(7-11)19(22)23/h3-7,9,19H,8H2,1-2H3,(H,27,31)
InChIKeyWPISKSWRDDBXNH-UHFFFAOYSA-N
XLogP4.39
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.82
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (CID 162364314) is N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is CC(C)c1nn(CC(=O)Nc2cc(Cl)c(=O)n(C(F)F)c2)c(=O)c2ccc(C(F)(F)F)cc12.
What is the InChIKey of N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The InChIKey is WPISKSWRDDBXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF5N4O3/c1-9(2)16-13-5-10(20(24,25)26)3-4-12(13)17(32)30(28-16)8-15(31)27-11-6-14(21)18(33)29(7-11)19(22)23/h3-7,9,19H,8H2,1-2H3,(H,27,31).
What are the key properties of N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide has a molecular weight of 490.82 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-1-(difluoromethyl)-6-oxo-3-pyridinyl]-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 162364314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).