4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide

C21H16F5N3O4 — CID 71740382

IUPAC4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
SMILESCC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H16F5N3O4/c1-9(2)8-33-14-6-12(28-20-10(14)4-3-5-13(20)29(31)32)21(30)27-7-11-15(22)17(24)19(26)18(25)16(11)23/h3-6,9H,7-8H2,1-2H3,(H,27,30)
InChIKeyMLAHPPQAXYRNME-UHFFFAOYSA-N
MW469.37 g/mol
LogP4.80
Rot. Bonds7

About 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide

4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide (PubChem CID 71740382) has the molecular formula C21H16F5N3O4 and a molecular weight of 469.37 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
PubChem CID71740382
Molecular FormulaC21H16F5N3O4
Molecular Weight469.37 g/mol
Exact Mass469.11
IUPAC Name4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide
SMILESCC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C21H16F5N3O4/c1-9(2)8-33-14-6-12(28-20-10(14)4-3-5-13(20)29(31)32)21(30)27-7-11-15(22)17(24)19(26)18(25)16(11)23/h3-6,9H,7-8H2,1-2H3,(H,27,30)
InChIKeyMLAHPPQAXYRNME-UHFFFAOYSA-N
XLogP4.80
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

N-[(2-methoxyphenyl)methyl]quinoline-2-carboxamide
CID 485056
N-[2-(2-methylphenoxy)ethyl]-2-quinolinecarboxamide
CID 2295236
6-Fluoro-4-methoxy-8-(4-methyl-1-piperazinyl)-N-[4-(4-morpholinyl)phenyl]-2-quinolinecarboxamide
CID 10299410
4-methoxy-N-[2-[4-(3-methylphenyl)piperazin-1-yl]-2-oxoethyl]quinoline-2-carboxamide
CID 22184796
Ethyl 4-[2-[(4-ethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184814
Ethyl 4-[2-[(4-propoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 22184858
N-[(1-butylpiperidin-4-yl)methyl]-4-methoxyquinoline-2-carboxamide
CID 145991736
N-[2-(4-hexanoylpiperazin-1-yl)-2-oxoethyl]-4-methoxyquinoline-2-carboxamide
CID 22185065
3-butoxy-N-(2-methylquinolin-8-yl)benzamide
CID 16016589
Ethyl 4-[2-[(4-phenylmethoxyquinoline-2-carbonyl)amino]acetyl]piperazine-1-carboxylate
CID 10480103
N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 53329941
2-fluoro-N-[4-(8-nitroquinolin-4-yl)oxyphenyl]-5-(trifluoromethyl)benzamide
CID 53329943

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?
The IUPAC name of 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide (CID 71740382) is 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide.
What is the SMILES notation for 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?
The canonical SMILES for 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide is CC(C)COc1cc(C(=O)NCc2c(F)c(F)c(F)c(F)c2F)nc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?
The InChIKey is MLAHPPQAXYRNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O4/c1-9(2)8-33-14-6-12(28-20-10(14)4-3-5-13(20)29(31)32)21(30)27-7-11-15(22)17(24)19(26)18(25)16(11)23/h3-6,9H,7-8H2,1-2H3,(H,27,30).
What are the key properties of 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide?
4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide has a molecular weight of 469.37 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-8-nitro-N-[(2,3,4,5,6-pentafluorophenyl)methyl]quinoline-2-carboxamide is sourced from PubChem (CID 71740382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).