4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide

C20H23F3N6O3S — CID 53312011

IUPAC4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCC(N2CCN(C(=O)Nc3cccnn3)CC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H23F3N6O3S/c1-33(31,32)29-8-6-16(15-5-4-14(13-17(15)29)20(21,22)23)27-9-11-28(12-10-27)19(30)25-18-3-2-7-24-26-18/h2-5,7,13,16H,6,8-12H2,1H3,(H,25,26,30)
InChIKeyCFTAGCXHPFSXQZ-UHFFFAOYSA-N
MW484.50 g/mol
LogP2.56
Rot. Bonds3

About 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide

4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide (PubChem CID 53312011) has the molecular formula C20H23F3N6O3S and a molecular weight of 484.50 g/mol. Its IUPAC name is 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
PubChem CID53312011
Molecular FormulaC20H23F3N6O3S
Molecular Weight484.50 g/mol
Exact Mass484.15
IUPAC Name4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
SMILESCS(=O)(=O)N1CCC(N2CCN(C(=O)Nc3cccnn3)CC2)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C20H23F3N6O3S/c1-33(31,32)29-8-6-16(15-5-4-14(13-17(15)29)20(21,22)23)27-9-11-28(12-10-27)19(30)25-18-3-2-7-24-26-18/h2-5,7,13,16H,6,8-12H2,1H3,(H,25,26,30)
InChIKeyCFTAGCXHPFSXQZ-UHFFFAOYSA-N
XLogP2.56
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.50
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide (CID 53312011) is 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide is CS(=O)(=O)N1CCC(N2CCN(C(=O)Nc3cccnn3)CC2)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The InChIKey is CFTAGCXHPFSXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O3S/c1-33(31,32)29-8-6-16(15-5-4-14(13-17(15)29)20(21,22)23)27-9-11-28(12-10-27)19(30)25-18-3-2-7-24-26-18/h2-5,7,13,16H,6,8-12H2,1H3,(H,25,26,30).
What are the key properties of 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide has a molecular weight of 484.50 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-methylsulfonyl-7-(trifluoromethyl)-3,4-dihydro-2H-quinolin-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 53312011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).