N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C25H31F2N5O2 — CID 30577854

IUPACN'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)c2ccc3c(c2)CCCN3C)CC1
InChIInChI=1S/C25H31F2N5O2/c1-30-10-12-32(13-11-30)23(18-5-8-22-17(14-18)4-3-9-31(22)2)16-28-24(33)25(34)29-21-15-19(26)6-7-20(21)27/h5-8,14-15,23H,3-4,9-13,16H2,1-2H3,(H,28,33)(H,29,34)/t23-/m1/s1
InChIKeyBVOFNVLIOWXZKM-HSZRJFAPSA-N
MW471.55 g/mol
LogP2.39
Rot. Bonds5

About N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 30577854) has the molecular formula C25H31F2N5O2 and a molecular weight of 471.55 g/mol. Its IUPAC name is N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID30577854
Molecular FormulaC25H31F2N5O2
Molecular Weight471.55 g/mol
Exact Mass471.24
IUPAC NameN'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCN1CCN([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)c2ccc3c(c2)CCCN3C)CC1
InChIInChI=1S/C25H31F2N5O2/c1-30-10-12-32(13-11-30)23(18-5-8-22-17(14-18)4-3-9-31(22)2)16-28-24(33)25(34)29-21-15-19(26)6-7-20(21)27/h5-8,14-15,23H,3-4,9-13,16H2,1-2H3,(H,28,33)(H,29,34)/t23-/m1/s1
InChIKeyBVOFNVLIOWXZKM-HSZRJFAPSA-N
XLogP2.39
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.55
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'-(2,5-difluorophenyl)-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]oxamide
CID 18571875
N'-(2,4-difluorophenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]oxamide
CID 51640989
N-ethyl-N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577985
N'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-(2-methylpropyl)oxamide
CID 30578000
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'-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-propyloxamide
CID 30577631
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-fluoro-4-methylphenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948069
N'-(5-chloro-2-methylphenyl)-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577049
N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 30578108
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'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of 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) is N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is CN1CCN([C@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)c2ccc3c(c2)CCCN3C)CC1.
What is the InChIKey of N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is BVOFNVLIOWXZKM-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H31F2N5O2/c1-30-10-12-32(13-11-30)23(18-5-8-22-17(14-18)4-3-9-31(22)2)16-28-24(33)25(34)29-21-15-19(26)6-7-20(21)27/h5-8,14-15,23H,3-4,9-13,16H2,1-2H3,(H,28,33)(H,29,34)/t23-/m1/s1.
What are the key properties of N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 471.55 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 30577854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).