ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione

C48H50F9N5O2 — CID 91227994

IUPACethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCC.CN1CCC(C(=O)CC(C(=O)c2ccncc2)c2cccc(C(F)(F)F)c2)CC1.CN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C24H21F6N3.C22H23F3N2O2.C2H6/c1-33-10-8-15(9-11-33)21-14-20(16-4-2-6-18(12-16)23(25,26)27)22(32-31-21)17-5-3-7-19(13-17)24(28,29)30;1-27-11-7-15(8-12-27)20(28)14-19(21(29)16-5-9-26-10-6-16)17-3-2-4-18(13-17)22(23,24)25;1-2/h2-7,12-15H,8-11H2,1H3;2-6,9-10,13,15,19H,7-8,11-12,14H2,1H3;1-2H3
InChIKeyHHQCQVCCVOZQTM-UHFFFAOYSA-N
MW899.94 g/mol
LogP12.05
Rot. Bonds9

About ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione

ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione (PubChem CID 91227994) has the molecular formula C48H50F9N5O2 and a molecular weight of 899.94 g/mol. Its IUPAC name is ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione.

Molecular Properties

Compound Nameethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione
PubChem CID91227994
Molecular FormulaC48H50F9N5O2
Molecular Weight899.94 g/mol
Exact Mass899.38
IUPAC Nameethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione
SMILESCC.CN1CCC(C(=O)CC(C(=O)c2ccncc2)c2cccc(C(F)(F)F)c2)CC1.CN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1
InChIInChI=1S/C24H21F6N3.C22H23F3N2O2.C2H6/c1-33-10-8-15(9-11-33)21-14-20(16-4-2-6-18(12-16)23(25,26)27)22(32-31-21)17-5-3-7-19(13-17)24(28,29)30;1-27-11-7-15(8-12-27)20(28)14-19(21(29)16-5-9-26-10-6-16)17-3-2-4-18(13-17)22(23,24)25;1-2/h2-7,12-15H,8-11H2,1H3;2-6,9-10,13,15,19H,7-8,11-12,14H2,1H3;1-2H3
InChIKeyHHQCQVCCVOZQTM-UHFFFAOYSA-N
XLogP12.05
TPSA79.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.94
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The IUPAC name of ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione (CID 91227994) is ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione.
What is the SMILES notation for ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The canonical SMILES for ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione is CC.CN1CCC(C(=O)CC(C(=O)c2ccncc2)c2cccc(C(F)(F)F)c2)CC1.CN1CCC(c2cc(-c3cccc(C(F)(F)F)c3)c(-c3cccc(C(F)(F)F)c3)nn2)CC1.
What is the InChIKey of ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
The InChIKey is HHQCQVCCVOZQTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F6N3.C22H23F3N2O2.C2H6/c1-33-10-8-15(9-11-33)21-14-20(16-4-2-6-18(12-16)23(25,26)27)22(32-31-21)17-5-3-7-19(13-17)24(28,29)30;1-27-11-7-15(8-12-27)20(28)14-19(21(29)16-5-9-26-10-6-16)17-3-2-4-18(13-17)22(23,24)25;1-2/h2-7,12-15H,8-11H2,1H3;2-6,9-10,13,15,19H,7-8,11-12,14H2,1H3;1-2H3.
What are the key properties of ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione?
ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione has a molecular weight of 899.94 g/mol, XLogP of 12.05, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione is sourced from PubChem (CID 91227994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).