N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide

C22H19ClF3N5O3S — CID 59484004

About N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide

N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide (PubChem CID 59484004) has the molecular formula C22H19ClF3N5O3S and a molecular weight of 525.94 g/mol. Its IUPAC name is N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide.

Molecular Properties

• Compound Name: N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide
• PubChem CID: 59484004
• Molecular Formula: C22H19ClF3N5O3S
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.08
• IUPAC Name: N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide
• SMILES: Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)cncc3CNS(=O)(=O)CC(F)(F)F)c2n1
• InChI: InChI=1S/C22H19ClF3N5O3S/c1-14-7-19(31-6-5-27-13-31)16-3-2-4-20(21(16)30-14)34-11-17-15(8-28-10-18(17)23)9-29-35(32,33)12-22(24,25)26/h2-8,10,13,29H,9,11-12H2,1H3
• InChIKey: JDQAIHOFNFYSKT-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 99.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide?

The IUPAC name of N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide (CID 59484004) is N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide.

What is the SMILES notation for N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide?

The canonical SMILES for N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide is Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)cncc3CNS(=O)(=O)CC(F)(F)F)c2n1.

What is the InChIKey of N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide?

The InChIKey is JDQAIHOFNFYSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF3N5O3S/c1-14-7-19(31-6-5-27-13-31)16-3-2-4-20(21(16)30-14)34-11-17-15(8-28-10-18(17)23)9-29-35(32,33)12-22(24,25)26/h2-8,10,13,29H,9,11-12H2,1H3.

What are the key properties of N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide?

N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide has a molecular weight of 525.94 g/mol, XLogP of 4.34, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-4-[(4-imidazol-1-yl-2-methylquinolin-8-yl)oxymethyl]-3-pyridinyl]methyl]-2,2,2-trifluoroethanesulfonamide is sourced from PubChem (CID 59484004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).