4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane

C27H37F2N3O2 — CID 171626025

IUPAC4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane
SMILESCC.CC/C=C(\OC)c1ccc(CNC(=O)C2CN(Cc3c(F)cccc3F)CC(C)N2)cc1
InChIInChI=1S/C25H31F2N3O2.C2H6/c1-4-6-24(32-3)19-11-9-18(10-12-19)13-28-25(31)23-16-30(14-17(2)29-23)15-20-21(26)7-5-8-22(20)27;1-2/h5-12,17,23,29H,4,13-16H2,1-3H3,(H,28,31);1-2H3/b24-6-;
InChIKeyRWRHPBJAZBLXJG-BKRAEWKASA-N
MW473.61 g/mol
LogP4.87
Rot. Bonds8

About 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane

4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane (PubChem CID 171626025) has the molecular formula C27H37F2N3O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane
PubChem CID171626025
Molecular FormulaC27H37F2N3O2
Molecular Weight473.61 g/mol
Exact Mass473.29
IUPAC Name4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane
SMILESCC.CC/C=C(\OC)c1ccc(CNC(=O)C2CN(Cc3c(F)cccc3F)CC(C)N2)cc1
InChIInChI=1S/C25H31F2N3O2.C2H6/c1-4-6-24(32-3)19-11-9-18(10-12-19)13-28-25(31)23-16-30(14-17(2)29-23)15-20-21(26)7-5-8-22(20)27;1-2/h5-12,17,23,29H,4,13-16H2,1-3H3,(H,28,31);1-2H3/b24-6-;
InChIKeyRWRHPBJAZBLXJG-BKRAEWKASA-N
XLogP4.87
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.61
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide
CID 171626026
methyl 1-[(2,6-difluorophenyl)methyl]-4-methylpyrrolidine-3-carboxylate
CID 113346203
methyl 1-[(2,6-difluorophenyl)methyl]pyrrolidine-3-carboxylate
CID 113345340
1-[(2-chloro-6-fluorophenyl)methyl]-N-[[4-(dimethylamino)phenyl]methyl]piperidine-4-carboxamide
CID 53284587
1-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]ethanone
CID 67364873
1-[(2-chloro-6-fluorophenyl)methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 53284574
4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 171625796
2-(3,5-dimethylpiperazin-1-yl)-N-[(3-fluoro-4-methylphenyl)methyl]acetamide
CID 63871978
(2R,6R)-4-[[2-fluoro-6-[(4-methoxy-3-pyridinyl)oxy]phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)-N-[(4-pyrimidin-2-ylphenyl)methyl]piperazine-2-carboxamide
CID 171625822
4-ethyl-N-[(4-fluorophenyl)methyl]cyclohexane-1-carboxamide
CID 123258530
methyl 4-[[4-(benzylcarbamoyl)piperidin-1-yl]methyl]benzoate
CID 27107110
(3S)-1-[(2-ethyl-6-fluorophenyl)methyl]-3-methylpiperazine
CID 120845888

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane (CID 171626025) is 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane is CC.CC/C=C(\OC)c1ccc(CNC(=O)C2CN(Cc3c(F)cccc3F)CC(C)N2)cc1.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane?
The InChIKey is RWRHPBJAZBLXJG-BKRAEWKASA-N. The full InChI is InChI=1S/C25H31F2N3O2.C2H6/c1-4-6-24(32-3)19-11-9-18(10-12-19)13-28-25(31)23-16-30(14-17(2)29-23)15-20-21(26)7-5-8-22(20)27;1-2/h5-12,17,23,29H,4,13-16H2,1-3H3,(H,28,31);1-2H3/b24-6-;.
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane?
4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane has a molecular weight of 473.61 g/mol, XLogP of 4.87, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide;ethane is sourced from PubChem (CID 171626025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).