N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

C21H27F3N4O2 — CID 162363968

IUPACN-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCCN1CCCC(NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1
InChIInChI=1S/C21H27F3N4O2/c1-4-27-9-5-6-15(11-27)25-18(29)12-28-20(30)16-8-7-14(21(22,23)24)10-17(16)19(26-28)13(2)3/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,25,29)
InChIKeyMPMZHWFCTPHMLE-UHFFFAOYSA-N
MW424.47 g/mol
LogP3.14
Rot. Bonds5

About N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide

N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (PubChem CID 162363968) has the molecular formula C21H27F3N4O2 and a molecular weight of 424.47 g/mol. Its IUPAC name is N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.

Molecular Properties

Compound NameN-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
PubChem CID162363968
Molecular FormulaC21H27F3N4O2
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC NameN-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide
SMILESCCN1CCCC(NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1
InChIInChI=1S/C21H27F3N4O2/c1-4-27-9-5-6-15(11-27)25-18(29)12-28-20(30)16-8-7-14(21(22,23)24)10-17(16)19(26-28)13(2)3/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,25,29)
InChIKeyMPMZHWFCTPHMLE-UHFFFAOYSA-N
XLogP3.14
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The IUPAC name of N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide (CID 162363968) is N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide.
What is the SMILES notation for N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The canonical SMILES for N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is CCN1CCCC(NC(=O)Cn2nc(C(C)C)c3cc(C(F)(F)F)ccc3c2=O)C1.
What is the InChIKey of N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
The InChIKey is MPMZHWFCTPHMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O2/c1-4-27-9-5-6-15(11-27)25-18(29)12-28-20(30)16-8-7-14(21(22,23)24)10-17(16)19(26-28)13(2)3/h7-8,10,13,15H,4-6,9,11-12H2,1-3H3,(H,25,29).
What are the key properties of N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide?
N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide has a molecular weight of 424.47 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethylpiperidin-3-yl)-2-[1-oxo-4-propan-2-yl-6-(trifluoromethyl)phthalazin-2-yl]acetamide is sourced from PubChem (CID 162363968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).