4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

C28H31BrFN3O3 — CID 171625796

IUPAC4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2c(F)cccc2Br)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H31BrFN3O3/c1-18(2)28(35)33-19(3)15-32(16-22-23(29)6-4-7-24(22)30)17-25(33)27(34)31-14-20-9-11-21(12-10-20)26-8-5-13-36-26/h4-13,18-19,25H,14-17H2,1-3H3,(H,31,34)
InChIKeyMQOLPIKRHXXLBL-UHFFFAOYSA-N
MW556.48 g/mol
LogP5.22
Rot. Bonds7

About 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide

4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (PubChem CID 171625796) has the molecular formula C28H31BrFN3O3 and a molecular weight of 556.48 g/mol. Its IUPAC name is 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
PubChem CID171625796
Molecular FormulaC28H31BrFN3O3
Molecular Weight556.48 g/mol
Exact Mass555.15
IUPAC Name4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(Cc2c(F)cccc2Br)CC1C(=O)NCc1ccc(-c2ccco2)cc1
InChIInChI=1S/C28H31BrFN3O3/c1-18(2)28(35)33-19(3)15-32(16-22-23(29)6-4-7-24(22)30)17-25(33)27(34)31-14-20-9-11-21(12-10-20)26-8-5-13-36-26/h4-13,18-19,25H,14-17H2,1-3H3,(H,31,34)
InChIKeyMQOLPIKRHXXLBL-UHFFFAOYSA-N
XLogP5.22
TPSA65.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The IUPAC name of 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide (CID 171625796) is 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The canonical SMILES for 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is CC(C)C(=O)N1C(C)CN(Cc2c(F)cccc2Br)CC1C(=O)NCc1ccc(-c2ccco2)cc1.
What is the InChIKey of 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
The InChIKey is MQOLPIKRHXXLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFN3O3/c1-18(2)28(35)33-19(3)15-32(16-22-23(29)6-4-7-24(22)30)17-25(33)27(34)31-14-20-9-11-21(12-10-20)26-8-5-13-36-26/h4-13,18-19,25H,14-17H2,1-3H3,(H,31,34).
What are the key properties of 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide?
4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide has a molecular weight of 556.48 g/mol, XLogP of 5.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-6-fluorophenyl)methyl]-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide is sourced from PubChem (CID 171625796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).