N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide

C20H22F3N3O3S — CID 138673366

IUPACN-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide
SMILESCCCN1C(=O)CCc2cc(CNS(=O)(=O)Cc3ccc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C20H22F3N3O3S/c1-2-9-26-17-6-3-14(10-16(17)5-8-19(26)27)12-25-30(28,29)13-15-4-7-18(24-11-15)20(21,22)23/h3-4,6-7,10-11,25H,2,5,8-9,12-13H2,1H3
InChIKeyPNBGECACRIYAJD-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.41
Rot. Bonds7

About N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide

N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide (PubChem CID 138673366) has the molecular formula C20H22F3N3O3S and a molecular weight of 441.48 g/mol. Its IUPAC name is N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide
PubChem CID138673366
Molecular FormulaC20H22F3N3O3S
Molecular Weight441.48 g/mol
Exact Mass441.13
IUPAC NameN-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide
SMILESCCCN1C(=O)CCc2cc(CNS(=O)(=O)Cc3ccc(C(F)(F)F)nc3)ccc21
InChIInChI=1S/C20H22F3N3O3S/c1-2-9-26-17-6-3-14(10-16(17)5-8-19(26)27)12-25-30(28,29)13-15-4-7-18(24-11-15)20(21,22)23/h3-4,6-7,10-11,25H,2,5,8-9,12-13H2,1H3
InChIKeyPNBGECACRIYAJD-UHFFFAOYSA-N
XLogP3.41
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
The IUPAC name of N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide (CID 138673366) is N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide is CCCN1C(=O)CCc2cc(CNS(=O)(=O)Cc3ccc(C(F)(F)F)nc3)ccc21.
What is the InChIKey of N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
The InChIKey is PNBGECACRIYAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O3S/c1-2-9-26-17-6-3-14(10-16(17)5-8-19(26)27)12-25-30(28,29)13-15-4-7-18(24-11-15)20(21,22)23/h3-4,6-7,10-11,25H,2,5,8-9,12-13H2,1H3.
What are the key properties of N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide?
N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide has a molecular weight of 441.48 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-oxo-1-propyl-3,4-dihydroquinolin-6-yl)methyl]-1-[6-(trifluoromethyl)-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 138673366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).