3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

C22H22ClF3N6O3 — CID 171648321

IUPAC3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C22H22ClF3N6O3/c23-13-3-4-15-18(10-13)35-21(27-15)31-8-6-30(7-9-31)19(33)12-32-5-1-2-17(32)16-11-14(22(24,25)26)20(34)29-28-16/h3-4,10-11,17H,1-2,5-9,12H2,(H,29,34)
InChIKeyIJUJJXUSDPPCIU-UHFFFAOYSA-N
MW510.90 g/mol
LogP3.07
Rot. Bonds4

About 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one

3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 171648321) has the molecular formula C22H22ClF3N6O3 and a molecular weight of 510.90 g/mol. Its IUPAC name is 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID171648321
Molecular FormulaC22H22ClF3N6O3
Molecular Weight510.90 g/mol
Exact Mass510.14
IUPAC Name3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESO=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2nc3ccc(Cl)cc3o2)CC1
InChIInChI=1S/C22H22ClF3N6O3/c23-13-3-4-15-18(10-13)35-21(27-15)31-8-6-30(7-9-31)19(33)12-32-5-1-2-17(32)16-11-14(22(24,25)26)20(34)29-28-16/h3-4,10-11,17H,1-2,5-9,12H2,(H,29,34)
InChIKeyIJUJJXUSDPPCIU-UHFFFAOYSA-N
XLogP3.07
TPSA98.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.90
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 171648321) is 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is O=C(CN1CCCC1c1cc(C(F)(F)F)c(=O)[nH]n1)N1CCN(c2nc3ccc(Cl)cc3o2)CC1.
What is the InChIKey of 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is IJUJJXUSDPPCIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClF3N6O3/c23-13-3-4-15-18(10-13)35-21(27-15)31-8-6-30(7-9-31)19(33)12-32-5-1-2-17(32)16-11-14(22(24,25)26)20(34)29-28-16/h3-4,10-11,17H,1-2,5-9,12H2,(H,29,34).
What are the key properties of 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one?
3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 510.90 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[4-(6-chloro-1,3-benzoxazol-2-yl)piperazin-1-yl]-2-oxoethyl]pyrrolidin-2-yl]-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 171648321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).