3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H22F4N4O4 — CID 68500560

IUPAC3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(c1cc(Cc2cc(C(F)(F)F)c(=O)[nH]n2)ccc1F)N1CCN([C@@H]2CCCOC2)C(=O)C1
InChIInChI=1S/C22H22F4N4O4/c23-18-4-3-13(8-14-10-17(22(24,25)26)20(32)28-27-14)9-16(18)21(33)29-5-6-30(19(31)11-29)15-2-1-7-34-12-15/h3-4,9-10,15H,1-2,5-8,11-12H2,(H,28,32)/t15-/m1/s1
InChIKeyJWXCIHPTKKTFAN-OAHLLOKOSA-N
MW482.43 g/mol
LogP1.98
Rot. Bonds4

About 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 68500560) has the molecular formula C22H22F4N4O4 and a molecular weight of 482.43 g/mol. Its IUPAC name is 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID68500560
Molecular FormulaC22H22F4N4O4
Molecular Weight482.43 g/mol
Exact Mass482.16
IUPAC Name3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(c1cc(Cc2cc(C(F)(F)F)c(=O)[nH]n2)ccc1F)N1CCN([C@@H]2CCCOC2)C(=O)C1
InChIInChI=1S/C22H22F4N4O4/c23-18-4-3-13(8-14-10-17(22(24,25)26)20(32)28-27-14)9-16(18)21(33)29-5-6-30(19(31)11-29)15-2-1-7-34-12-15/h3-4,9-10,15H,1-2,5-8,11-12H2,(H,28,32)/t15-/m1/s1
InChIKeyJWXCIHPTKKTFAN-OAHLLOKOSA-N
XLogP1.98
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.43
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 68500560) is 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(c1cc(Cc2cc(C(F)(F)F)c(=O)[nH]n2)ccc1F)N1CCN([C@@H]2CCCOC2)C(=O)C1.
What is the InChIKey of 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is JWXCIHPTKKTFAN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22F4N4O4/c23-18-4-3-13(8-14-10-17(22(24,25)26)20(32)28-27-14)9-16(18)21(33)29-5-6-30(19(31)11-29)15-2-1-7-34-12-15/h3-4,9-10,15H,1-2,5-8,11-12H2,(H,28,32)/t15-/m1/s1.
What are the key properties of 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 482.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-[4-[(3R)-oxan-3-yl]-3-oxopiperazine-1-carbonyl]phenyl]methyl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 68500560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).