N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide

C30H34BrFN6O2 — CID 167845699

IUPACN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide
SMILESNC(=O)c1cc(F)ccc1N1CCN(C(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C30H34BrFN6O2/c31-24-7-6-23(21-36-12-10-35(11-13-36)20-22-4-2-1-3-5-22)27(18-24)34-30(40)38-16-14-37(15-17-38)28-9-8-25(32)19-26(28)29(33)39/h1-9,18-19H,10-17,20-21H2,(H2,33,39)(H,34,40)
InChIKeyYWMQIMUIFSYQJV-UHFFFAOYSA-N
MW609.54 g/mol
LogP4.36
Rot. Bonds7

About N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide

N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide (PubChem CID 167845699) has the molecular formula C30H34BrFN6O2 and a molecular weight of 609.54 g/mol. Its IUPAC name is N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide
PubChem CID167845699
Molecular FormulaC30H34BrFN6O2
Molecular Weight609.54 g/mol
Exact Mass608.19
IUPAC NameN-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide
SMILESNC(=O)c1cc(F)ccc1N1CCN(C(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)CC1
InChIInChI=1S/C30H34BrFN6O2/c31-24-7-6-23(21-36-12-10-35(11-13-36)20-22-4-2-1-3-5-22)27(18-24)34-30(40)38-16-14-37(15-17-38)28-9-8-25(32)19-26(28)29(33)39/h1-9,18-19H,10-17,20-21H2,(H2,33,39)(H,34,40)
InChIKeyYWMQIMUIFSYQJV-UHFFFAOYSA-N
XLogP4.36
TPSA85.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide (CID 167845699) is N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide is NC(=O)c1cc(F)ccc1N1CCN(C(=O)Nc2cc(Br)ccc2CN2CCN(Cc3ccccc3)CC2)CC1.
What is the InChIKey of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide?
The InChIKey is YWMQIMUIFSYQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrFN6O2/c31-24-7-6-23(21-36-12-10-35(11-13-36)20-22-4-2-1-3-5-22)27(18-24)34-30(40)38-16-14-37(15-17-38)28-9-8-25(32)19-26(28)29(33)39/h1-9,18-19H,10-17,20-21H2,(H2,33,39)(H,34,40).
What are the key properties of N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide?
N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide has a molecular weight of 609.54 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4-benzylpiperazin-1-yl)methyl]-5-bromophenyl]-4-(2-carbamoyl-4-fluorophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 167845699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).