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

C25H31F2N3O2 — CID 171626026

IUPAC4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide
SMILESCC/C=C(\OC)c1ccc(CNC(=O)C2CN(Cc3c(F)cccc3F)CC(C)N2)cc1
InChIInChI=1S/C25H31F2N3O2/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/h5-12,17,23,29H,4,13-16H2,1-3H3,(H,28,31)/b24-6-
InChIKeyWRSPEBSWVKNICM-UMDHDWCXSA-N
MW443.54 g/mol
LogP3.84
Rot. Bonds8

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

4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide (PubChem CID 171626026) has the molecular formula C25H31F2N3O2 and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide
PubChem CID171626026
Molecular FormulaC25H31F2N3O2
Molecular Weight443.54 g/mol
Exact Mass443.24
IUPAC Name4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide
SMILESCC/C=C(\OC)c1ccc(CNC(=O)C2CN(Cc3c(F)cccc3F)CC(C)N2)cc1
InChIInChI=1S/C25H31F2N3O2/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/h5-12,17,23,29H,4,13-16H2,1-3H3,(H,28,31)/b24-6-
InChIKeyWRSPEBSWVKNICM-UMDHDWCXSA-N
XLogP3.84
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.84
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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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?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide (CID 171626026) is 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide is 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?
The InChIKey is WRSPEBSWVKNICM-UMDHDWCXSA-N. The full InChI is InChI=1S/C25H31F2N3O2/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/h5-12,17,23,29H,4,13-16H2,1-3H3,(H,28,31)/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?
4-[(2,6-difluorophenyl)methyl]-N-[[4-[(Z)-1-methoxybut-1-enyl]phenyl]methyl]-6-methylpiperazine-2-carboxamide has a molecular weight of 443.54 g/mol, XLogP of 3.84, 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 is sourced from PubChem (CID 171626026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).