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

C25H31FN4O2 — CID 40948069

IUPACN'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1F
InChIInChI=1S/C25H31FN4O2/c1-17-7-9-20(15-21(17)26)28-25(32)24(31)27-16-23(30-12-3-4-13-30)19-8-10-22-18(14-19)6-5-11-29(22)2/h7-10,14-15,23H,3-6,11-13,16H2,1-2H3,(H,27,31)(H,28,32)/t23-/m1/s1
InChIKeyNJZIHPAHEWCXLT-HSZRJFAPSA-N
MW438.55 g/mol
LogP3.41
Rot. Bonds5

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

N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 40948069) has the molecular formula C25H31FN4O2 and a molecular weight of 438.55 g/mol. Its IUPAC name is N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID40948069
Molecular FormulaC25H31FN4O2
Molecular Weight438.55 g/mol
Exact Mass438.24
IUPAC NameN'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1F
InChIInChI=1S/C25H31FN4O2/c1-17-7-9-20(15-21(17)26)28-25(32)24(31)27-16-23(30-12-3-4-13-30)19-8-10-22-18(14-19)6-5-11-29(22)2/h7-10,14-15,23H,3-6,11-13,16H2,1-2H3,(H,27,31)(H,28,32)/t23-/m1/s1
InChIKeyNJZIHPAHEWCXLT-HSZRJFAPSA-N
XLogP3.41
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 53.41
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-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-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948045
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'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093
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-fluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40890634
N'-(3-acetamidophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 16802078
N'-(3-methoxyphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949298
N'-(3-methoxyphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949294
N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]-N'-phenyloxamide
CID 51449135
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 51640961

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide (CID 40948069) is N'-(3-fluoro-4-methylphenyl)-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-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is Cc1ccc(NC(=O)C(=O)NC[C@H](c2ccc3c(c2)CCCN3C)N2CCCC2)cc1F.
What is the InChIKey of N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is NJZIHPAHEWCXLT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31FN4O2/c1-17-7-9-20(15-21(17)26)28-25(32)24(31)27-16-23(30-12-3-4-13-30)19-8-10-22-18(14-19)6-5-11-29(22)2/h7-10,14-15,23H,3-6,11-13,16H2,1-2H3,(H,27,31)(H,28,32)/t23-/m1/s1.
What are the key properties of N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide?
N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 438.55 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 40948069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).