N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide

C26H35F2N3O2 — CID 11503531

IUPACN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCN(C)c2ccc(CC(C)C)cc21
InChIInChI=1S/C26H35F2N3O2/c1-16(2)9-18-5-6-25-22(12-18)23(7-8-31(25)4)29-15-26(33)24(30-17(3)32)13-19-10-20(27)14-21(28)11-19/h5-6,10-12,14,16,23-24,26,29,33H,7-9,13,15H2,1-4H3,(H,30,32)
InChIKeyZJKPZMMOQOCKOG-UHFFFAOYSA-N
MW459.58 g/mol
LogP3.74
Rot. Bonds9

About N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide (PubChem CID 11503531) has the molecular formula C26H35F2N3O2 and a molecular weight of 459.58 g/mol. Its IUPAC name is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide
PubChem CID11503531
Molecular FormulaC26H35F2N3O2
Molecular Weight459.58 g/mol
Exact Mass459.27
IUPAC NameN-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide
SMILESCC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCN(C)c2ccc(CC(C)C)cc21
InChIInChI=1S/C26H35F2N3O2/c1-16(2)9-18-5-6-25-22(12-18)23(7-8-31(25)4)29-15-26(33)24(30-17(3)32)13-19-10-20(27)14-21(28)11-19/h5-6,10-12,14,16,23-24,26,29,33H,7-9,13,15H2,1-4H3,(H,30,32)
InChIKeyZJKPZMMOQOCKOG-UHFFFAOYSA-N
XLogP3.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide?
The IUPAC name of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide (CID 11503531) is N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide.
What is the SMILES notation for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide?
The canonical SMILES for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide is CC(=O)NC(Cc1cc(F)cc(F)c1)C(O)CNC1CCN(C)c2ccc(CC(C)C)cc21.
What is the InChIKey of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide?
The InChIKey is ZJKPZMMOQOCKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F2N3O2/c1-16(2)9-18-5-6-25-22(12-18)23(7-8-31(25)4)29-15-26(33)24(30-17(3)32)13-19-10-20(27)14-21(28)11-19/h5-6,10-12,14,16,23-24,26,29,33H,7-9,13,15H2,1-4H3,(H,30,32).
What are the key properties of N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide?
N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide has a molecular weight of 459.58 g/mol, XLogP of 3.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-methyl-6-(2-methylpropyl)-3,4-dihydro-2H-quinolin-4-yl]amino]butan-2-yl]acetamide is sourced from PubChem (CID 11503531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).