1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile

C21H15Cl2F3N6O2 — CID 44620993

IUPAC1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H15Cl2F3N6O2/c22-15-2-1-13(7-16(15)23)32-19(33)8-18(17(9-27)30-32)34-14-3-5-31(6-4-14)20-28-10-12(11-29-20)21(24,25)26/h1-2,7-8,10-11,14H,3-6H2
InChIKeyCXZHZHZJDJPJHL-UHFFFAOYSA-N
MW511.29 g/mol
LogP4.27
Rot. Bonds4

About 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile

1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile (PubChem CID 44620993) has the molecular formula C21H15Cl2F3N6O2 and a molecular weight of 511.29 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
PubChem CID44620993
Molecular FormulaC21H15Cl2F3N6O2
Molecular Weight511.29 g/mol
Exact Mass510.06
IUPAC Name1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile
SMILESN#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H15Cl2F3N6O2/c22-15-2-1-13(7-16(15)23)32-19(33)8-18(17(9-27)30-32)34-14-3-5-31(6-4-14)20-28-10-12(11-29-20)21(24,25)26/h1-2,7-8,10-11,14H,3-6H2
InChIKeyCXZHZHZJDJPJHL-UHFFFAOYSA-N
XLogP4.27
TPSA96.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The IUPAC name of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile (CID 44620993) is 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The canonical SMILES for 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile is N#Cc1nn(-c2ccc(Cl)c(Cl)c2)c(=O)cc1OC1CCN(c2ncc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
The InChIKey is CXZHZHZJDJPJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2F3N6O2/c22-15-2-1-13(7-16(15)23)32-19(33)8-18(17(9-27)30-32)34-14-3-5-31(6-4-14)20-28-10-12(11-29-20)21(24,25)26/h1-2,7-8,10-11,14H,3-6H2.
What are the key properties of 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile?
1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile has a molecular weight of 511.29 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-6-oxo-4-[1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]oxypyridazine-3-carbonitrile is sourced from PubChem (CID 44620993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).