N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide

C24H28ClFN4O2 — CID 40948045

IUPACN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)N3CCCC3)ccc21
InChIInChI=1S/C24H28ClFN4O2/c1-29-10-4-5-16-13-17(6-9-21(16)29)22(30-11-2-3-12-30)15-27-23(31)24(32)28-18-7-8-20(26)19(25)14-18/h6-9,13-14,22H,2-5,10-12,15H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeyBOMSTQVCLNAOSH-JOCHJYFZSA-N
MW458.97 g/mol
LogP3.75
Rot. Bonds5

About N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 40948045) has the molecular formula C24H28ClFN4O2 and a molecular weight of 458.97 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID40948045
Molecular FormulaC24H28ClFN4O2
Molecular Weight458.97 g/mol
Exact Mass458.19
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)N3CCCC3)ccc21
InChIInChI=1S/C24H28ClFN4O2/c1-29-10-4-5-16-13-17(6-9-21(16)29)22(30-11-2-3-12-30)15-27-23(31)24(32)28-18-7-8-20(26)19(25)14-18/h6-9,13-14,22H,2-5,10-12,15H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1
InChIKeyBOMSTQVCLNAOSH-JOCHJYFZSA-N
XLogP3.75
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948047
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 51640961
N'-(3-chloro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955940
N'-(3-chloro-4-methylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40955936
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948069
N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 40955992
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093
N'-(3-chloro-2-methylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949366
N'-(3-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890634
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]-N'-(4-propan-2-ylphenyl)oxamide
CID 18571899
N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577854
N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802078

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (CID 40948045) is N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is CN1CCCc2cc([C@@H](CNC(=O)C(=O)Nc3ccc(F)c(Cl)c3)N3CCCC3)ccc21.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is BOMSTQVCLNAOSH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H28ClFN4O2/c1-29-10-4-5-16-13-17(6-9-21(16)29)22(30-11-2-3-12-30)15-27-23(31)24(32)28-18-7-8-20(26)19(25)14-18/h6-9,13-14,22H,2-5,10-12,15H2,1H3,(H,27,31)(H,28,32)/t22-/m1/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 458.97 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 40948045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).