4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one

C22H21F4N5O2 — CID 168994564

IUPAC4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C22H21F4N5O2/c23-17-12-14(22(24,25)26)13-27-20(17)31-10-8-30(9-11-31)19(32)7-3-6-18-15-4-1-2-5-16(15)21(33)29-28-18/h1-2,4-5,12-13H,3,6-11H2,(H,29,33)
InChIKeyVAGWJBDDGYLMKT-UHFFFAOYSA-N
MW463.44 g/mol
LogP3.15
Rot. Bonds5

About 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one

4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one (PubChem CID 168994564) has the molecular formula C22H21F4N5O2 and a molecular weight of 463.44 g/mol. Its IUPAC name is 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
PubChem CID168994564
Molecular FormulaC22H21F4N5O2
Molecular Weight463.44 g/mol
Exact Mass463.16
IUPAC Name4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one
SMILESO=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1
InChIInChI=1S/C22H21F4N5O2/c23-17-12-14(22(24,25)26)13-27-20(17)31-10-8-30(9-11-31)19(32)7-3-6-18-15-4-1-2-5-16(15)21(33)29-28-18/h1-2,4-5,12-13H,3,6-11H2,(H,29,33)
InChIKeyVAGWJBDDGYLMKT-UHFFFAOYSA-N
XLogP3.15
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.44
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4-oxo-4-[4-[5-(trifluoromethoxy)-2-pyridinyl]piperazin-1-yl]butyl]-2H-phthalazin-1-one
CID 168994441
4-[4-[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-4-oxobutyl]-2H-phthalazin-1-one
CID 168994453
4-(4-oxo-4-piperazin-1-ylbutyl)-2H-phthalazin-1-one
CID 168994485
4-[4-oxo-4-[3-[5-(trifluoromethyl)pyrimidin-2-yl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]butyl]-2H-phthalazin-1-one
CID 168994537
4-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one
CID 30450826
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-(1H-indol-3-yl)butan-1-one
CID 46680246
6-bromo-4-[[[4-oxo-4-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butan-2-yl]amino]methyl]-2H-phthalazin-1-one
CID 169220192
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589113
1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxylic acid
CID 170716685
3-fluoro-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 59514574
N-[(4-oxo-3H-phthalazin-1-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 18583495
1-[4-(2-fluorophenyl)piperazin-1-yl]-4-(2-pyridin-2-yl-1H-indol-3-yl)butan-1-one
CID 18827431

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one (CID 168994564) is 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one is O=C(CCCc1n[nH]c(=O)c2ccccc12)N1CCN(c2ncc(C(F)(F)F)cc2F)CC1.
What is the InChIKey of 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one?
The InChIKey is VAGWJBDDGYLMKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5O2/c23-17-12-14(22(24,25)26)13-27-20(17)31-10-8-30(9-11-31)19(32)7-3-6-18-15-4-1-2-5-16(15)21(33)29-28-18/h1-2,4-5,12-13H,3,6-11H2,(H,29,33).
What are the key properties of 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one?
4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one has a molecular weight of 463.44 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-4-oxobutyl]-2H-phthalazin-1-one is sourced from PubChem (CID 168994564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).