5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine

C29H41BrFN3O — CID 69457023

IUPAC5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine
SMILESCOc1ccc(Br)c(CN2CCN(CCC(c3ccccc3F)C(CN)C3CCCCC3)CC2)c1
InChIInChI=1S/C29H41BrFN3O/c1-35-24-11-12-28(30)23(19-24)21-34-17-15-33(16-18-34)14-13-25(26-9-5-6-10-29(26)31)27(20-32)22-7-3-2-4-8-22/h5-6,9-12,19,22,25,27H,2-4,7-8,13-18,20-21,32H2,1H3
InChIKeyPMZZUKOKSZMYOX-UHFFFAOYSA-N
MW546.57 g/mol
LogP6.04
Rot. Bonds10

About 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine

5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine (PubChem CID 69457023) has the molecular formula C29H41BrFN3O and a molecular weight of 546.57 g/mol. Its IUPAC name is 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine.

Molecular Properties

Compound Name5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine
PubChem CID69457023
Molecular FormulaC29H41BrFN3O
Molecular Weight546.57 g/mol
Exact Mass545.24
IUPAC Name5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine
SMILESCOc1ccc(Br)c(CN2CCN(CCC(c3ccccc3F)C(CN)C3CCCCC3)CC2)c1
InChIInChI=1S/C29H41BrFN3O/c1-35-24-11-12-28(30)23(19-24)21-34-17-15-33(16-18-34)14-13-25(26-9-5-6-10-29(26)31)27(20-32)22-7-3-2-4-8-22/h5-6,9-12,19,22,25,27H,2-4,7-8,13-18,20-21,32H2,1H3
InChIKeyPMZZUKOKSZMYOX-UHFFFAOYSA-N
XLogP6.04
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.57
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 65327008
3-[(2-bromo-5-methoxyphenyl)methyl]-3,9-diazabicyclo[4.2.1]nonane
CID 115314259
1-[(2-bromo-5-methoxyphenyl)methyl]-3-(bromomethyl)pyrrolidine
CID 80691864
1-[(2-bromo-5-methoxyphenyl)methyl]-3-methylpiperidine
CID 65326691
O-[1-cyclohexyl-2-(2-fluorophenyl)-4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl] N-methylcarbamothioate
CID 10029443
2-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]ethyl-[2-(trifluoromethoxy)phenyl]azanide
CID 154409800
3-(2-bromoethyl)-1-[(2-bromo-5-methoxyphenyl)methyl]pyrrolidine
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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine?
The IUPAC name of 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine (CID 69457023) is 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine.
What is the SMILES notation for 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine?
The canonical SMILES for 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine is COc1ccc(Br)c(CN2CCN(CCC(c3ccccc3F)C(CN)C3CCCCC3)CC2)c1.
What is the InChIKey of 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine?
The InChIKey is PMZZUKOKSZMYOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41BrFN3O/c1-35-24-11-12-28(30)23(19-24)21-34-17-15-33(16-18-34)14-13-25(26-9-5-6-10-29(26)31)27(20-32)22-7-3-2-4-8-22/h5-6,9-12,19,22,25,27H,2-4,7-8,13-18,20-21,32H2,1H3.
What are the key properties of 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine?
5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine has a molecular weight of 546.57 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-bromo-5-methoxyphenyl)methyl]piperazin-1-yl]-2-cyclohexyl-3-(2-fluorophenyl)pentan-1-amine is sourced from PubChem (CID 69457023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).