N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

C23H29FN4O3 — CID 30631305

IUPACN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H29FN4O3/c1-27-11-13-28(14-12-27)21(18-5-9-20(31-2)10-6-18)16-26-23(30)22(29)25-15-17-3-7-19(24)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,25,29)(H,26,30)/t21-/m0/s1
InChIKeySVXNBNUNONSTQS-NRFANRHFSA-N
MW428.51 g/mol
LogP1.56
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide

N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (PubChem CID 30631305) has the molecular formula C23H29FN4O3 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
PubChem CID30631305
Molecular FormulaC23H29FN4O3
Molecular Weight428.51 g/mol
Exact Mass428.22
IUPAC NameN-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
SMILESCOc1ccc([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCN(C)CC2)cc1
InChIInChI=1S/C23H29FN4O3/c1-27-11-13-28(14-12-27)21(18-5-9-20(31-2)10-6-18)16-26-23(30)22(29)25-15-17-3-7-19(24)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,25,29)(H,26,30)/t21-/m0/s1
InChIKeySVXNBNUNONSTQS-NRFANRHFSA-N
XLogP1.56
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30835452
N-[(4-fluorophenyl)methyl]-N'-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578340
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(3-methoxyphenyl)methyl]oxamide
CID 43990693
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-methoxybenzamide
CID 30630679
N-[(3-methoxyphenyl)methyl]-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990668
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30633068
N-(2-hydroxyethyl)-N'-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 43990661
N'-(4-methoxyphenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670123
N'-[2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N-methyloxamide
CID 18578296
N-[(2S)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 30632079
1-[(4-fluorophenyl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiourea
CID 24501862
N'-(2-fluorophenyl)-N-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 8670127

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide (CID 30631305) is N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is COc1ccc([C@H](CNC(=O)C(=O)NCc2ccc(F)cc2)N2CCN(C)CC2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
The InChIKey is SVXNBNUNONSTQS-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29FN4O3/c1-27-11-13-28(14-12-27)21(18-5-9-20(31-2)10-6-18)16-26-23(30)22(29)25-15-17-3-7-19(24)8-4-17/h3-10,21H,11-16H2,1-2H3,(H,25,29)(H,26,30)/t21-/m0/s1.
What are the key properties of N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide?
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide has a molecular weight of 428.51 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide is sourced from PubChem (CID 30631305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).