N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide

C35H35F5N4O2 — CID 143576219

IUPACN-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide
SMILESCCC(C)/C(=N\C(Cc1ccc(F)cc1)=N\C)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCOCC3)c(F)cc2c1=O
InChIInChI=1S/C35H35F5N4O2/c1-4-22(2)33(42-32(41-3)17-23-7-11-26(36)12-8-23)28-21-44(20-24-5-9-25(10-6-24)35(38,39)40)30-19-31(43-13-15-46-16-14-43)29(37)18-27(30)34(28)45/h5-12,18-19,21-22H,4,13-17,20H2,1-3H3/b41-32+,42-33+
InChIKeyNLVKYPCEIQMMHC-JLGCCGCASA-N
MW638.68 g/mol
LogP7.29
Rot. Bonds8

About N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide

N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide (PubChem CID 143576219) has the molecular formula C35H35F5N4O2 and a molecular weight of 638.68 g/mol. Its IUPAC name is N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide.

Molecular Properties

Compound NameN-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide
PubChem CID143576219
Molecular FormulaC35H35F5N4O2
Molecular Weight638.68 g/mol
Exact Mass638.27
IUPAC NameN-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide
SMILESCCC(C)/C(=N\C(Cc1ccc(F)cc1)=N\C)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCOCC3)c(F)cc2c1=O
InChIInChI=1S/C35H35F5N4O2/c1-4-22(2)33(42-32(41-3)17-23-7-11-26(36)12-8-23)28-21-44(20-24-5-9-25(10-6-24)35(38,39)40)30-19-31(43-13-15-46-16-14-43)29(37)18-27(30)34(28)45/h5-12,18-19,21-22H,4,13-17,20H2,1-3H3/b41-32+,42-33+
InChIKeyNLVKYPCEIQMMHC-JLGCCGCASA-N
XLogP7.29
TPSA59.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.68
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide 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

7-[4-[(1-tert-butyltetrazol-5-yl)-pyridin-4-ylmethyl]piperazin-1-yl]-6-fluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylic acid
CID 90670368
3-(3-chlorophenyl)sulfonyl-6-fluoro-1-[(4-fluorophenyl)methyl]-7-morpholin-4-ylquinolin-4-one
CID 20905324
6-fluoro-7-morpholin-4-yl-4-oxo-1-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]quinoline-3-carbonitrile
CID 69450902
6-fluoro-7-morpholin-4-yl-4-oxo-1-[2-[4-(trifluoromethyl)phenyl]propan-2-yl]quinoline-3-carbonitrile
CID 59025632
1-ethyl-6-fluoro-7-[4-[[4-(hydroxymethyl)phenyl]methyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
CID 142486558
7-(azepan-1-yl)-1-[(4-tert-butylphenyl)methyl]-6-fluoro-4-oxoquinoline-3-carbonitrile
CID 71157953
1-cyclopropyl-6-fluoro-4-oxo-7-[4-[2-[4-(trifluoromethyl)phenyl]ethanethioyl]piperazin-1-yl]quinoline-3-carboxylic acid
CID 147870673
7-(azepan-1-yl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 30380123
6-fluoro-7-(2-morpholin-4-ylethylamino)-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 59025598
N-butan-2-yl-1-ethyl-6-fluoro-N-methyl-4-oxo-7-piperazin-1-ylquinoline-3-carboxamide
CID 166276124
6-fluoro-7-[2-(1,4-oxazocan-4-yl)ethylamino]-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carbonitrile
CID 143576347
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
CID 86578415

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide?
The IUPAC name of N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide (CID 143576219) is N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide.
What is the SMILES notation for N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide?
The canonical SMILES for N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide is CCC(C)/C(=N\C(Cc1ccc(F)cc1)=N\C)c1cn(Cc2ccc(C(F)(F)F)cc2)c2cc(N3CCOCC3)c(F)cc2c1=O.
What is the InChIKey of N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide?
The InChIKey is NLVKYPCEIQMMHC-JLGCCGCASA-N. The full InChI is InChI=1S/C35H35F5N4O2/c1-4-22(2)33(42-32(41-3)17-23-7-11-26(36)12-8-23)28-21-44(20-24-5-9-25(10-6-24)35(38,39)40)30-19-31(43-13-15-46-16-14-43)29(37)18-27(30)34(28)45/h5-12,18-19,21-22H,4,13-17,20H2,1-3H3/b41-32+,42-33+.
What are the key properties of N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide?
N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide has a molecular weight of 638.68 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-fluoro-7-morpholin-4-yl-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinolin-3-yl]-2-methylbutylidene]-2-(4-fluorophenyl)-N'-methylethanimidamide is sourced from PubChem (CID 143576219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).