1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine

C30H33Br2F3N4 — CID 151317684

IUPAC1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCN1CCN(c2ccc(C(F)(F)F)c(CN3CCN(C(c4ccc(Br)cc4)c4ccc(Br)cc4)CC3)c2)CC1
InChIInChI=1S/C30H33Br2F3N4/c1-36-12-16-38(17-13-36)27-10-11-28(30(33,34)35)24(20-27)21-37-14-18-39(19-15-37)29(22-2-6-25(31)7-3-22)23-4-8-26(32)9-5-23/h2-11,20,29H,12-19,21H2,1H3
InChIKeyOFUBYWSWMKXBBM-UHFFFAOYSA-N
MW666.42 g/mol
LogP6.89
Rot. Bonds6

About 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine

1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine (PubChem CID 151317684) has the molecular formula C30H33Br2F3N4 and a molecular weight of 666.42 g/mol. Its IUPAC name is 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine
PubChem CID151317684
Molecular FormulaC30H33Br2F3N4
Molecular Weight666.42 g/mol
Exact Mass664.10
IUPAC Name1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine
SMILESCN1CCN(c2ccc(C(F)(F)F)c(CN3CCN(C(c4ccc(Br)cc4)c4ccc(Br)cc4)CC3)c2)CC1
InChIInChI=1S/C30H33Br2F3N4/c1-36-12-16-38(17-13-36)27-10-11-28(30(33,34)35)24(20-27)21-37-14-18-39(19-15-37)29(22-2-6-25(31)7-3-22)23-4-8-26(32)9-5-23/h2-11,20,29H,12-19,21H2,1H3
InChIKeyOFUBYWSWMKXBBM-UHFFFAOYSA-N
XLogP6.89
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.42
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methyl-1,4-diazepane
CID 152660561
N'-[3-[[4-[bis(4-chlorophenyl)methyl]piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N-dimethyl-N'-propylethane-1,2-diamine
CID 150180240
1-[[4-butan-2-yl-2-(trifluoromethyl)phenyl]methyl]-4-methylpiperazine
CID 152876391
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
[4-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methanamine
CID 43320822
N-[3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,1-dimethylpyrrolidin-3-amine
CID 150773362
1-[(4-bromophenyl)methyl]-4-methylpiperazine
CID 22197612
N'-[3-[[4-(4-chloro-3-methylphenyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 150485918
1-(4-bromophenyl)-4-(2,2,2-trifluoroethyl)piperazine
CID 67513524
1-(4-bromophenyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 169336754
1-(4-bromophenyl)-3-(4-methylpiperazin-1-yl)propan-1-ol
CID 62617616
4-bromo-2-[(4-methylpiperazin-1-yl)methyl]phenol
CID 46840105

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine?
The IUPAC name of 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine (CID 151317684) is 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine.
What is the SMILES notation for 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine?
The canonical SMILES for 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine is CN1CCN(c2ccc(C(F)(F)F)c(CN3CCN(C(c4ccc(Br)cc4)c4ccc(Br)cc4)CC3)c2)CC1.
What is the InChIKey of 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine?
The InChIKey is OFUBYWSWMKXBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33Br2F3N4/c1-36-12-16-38(17-13-36)27-10-11-28(30(33,34)35)24(20-27)21-37-14-18-39(19-15-37)29(22-2-6-25(31)7-3-22)23-4-8-26(32)9-5-23/h2-11,20,29H,12-19,21H2,1H3.
What are the key properties of 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine?
1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine has a molecular weight of 666.42 g/mol, XLogP of 6.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-bromophenyl)methyl]-4-[[5-(4-methylpiperazin-1-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine is sourced from PubChem (CID 151317684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).