2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)

C30H31BrF6N2O5 — CID 22674724

IUPAC2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(Br)cc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29BrN2O.2C2HF3O2/c1-28-15-16-29(18-22-17-23(27)13-14-25(22)30-2)19-24(28)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21;2*3-2(4,5)1(6)7/h3-14,17,24,26H,15-16,18-19H2,1-2H3;2*(H,6,7)
InChIKeyDEZSWPGDRXADBF-UHFFFAOYSA-N
MW693.48 g/mol
LogP6.67
Rot. Bonds6

About 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)

2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 22674724) has the molecular formula C30H31BrF6N2O5 and a molecular weight of 693.48 g/mol. Its IUPAC name is 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)
PubChem CID22674724
Molecular FormulaC30H31BrF6N2O5
Molecular Weight693.48 g/mol
Exact Mass692.13
IUPAC Name2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)
SMILESCOc1ccc(Br)cc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C26H29BrN2O.2C2HF3O2/c1-28-15-16-29(18-22-17-23(27)13-14-25(22)30-2)19-24(28)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21;2*3-2(4,5)1(6)7/h3-14,17,24,26H,15-16,18-19H2,1-2H3;2*(H,6,7)
InChIKeyDEZSWPGDRXADBF-UHFFFAOYSA-N
XLogP6.67
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.48
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-benzhydryl-1-methyl-4-[(2,4,5-trimethoxyphenyl)methyl]piperazine
CID 22674612
4-[(3-benzhydryl-4-methylpiperazin-1-yl)methyl]-3-methoxy-N,N-dimethylaniline
CID 22674937
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-fluorophenyl)methyl]piperazine;oxalic acid
CID 2879260
2-[4-[(5-bromo-2-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 62311881
1-[(5-bromo-2-methoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine
CID 1360129
azepan-1-yl-[(3S)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 1293873
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
2-benzhydryl-4-[[2-ethoxy-5-[5-(trifluoromethyl)tetrazol-1-yl]phenyl]methyl]-1-methylpiperazine;dihydrochloride
CID 22674687
ethyl 4-[(5-bromo-2-methoxyphenyl)methyl]piperazine-1-carboxylate
CID 2846055
1-(benzenesulfonyl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366066
1-(1-benzylpiperidin-4-yl)-4-[(5-bromo-2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17366673
(3R)-1-[(5-bromo-2-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 27267231

Frequently Asked Questions

What is the IUPAC name of 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid) (CID 22674724) is 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid) is COc1ccc(Br)cc1CN1CCN(C)C(C(c2ccccc2)c2ccccc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is DEZSWPGDRXADBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrN2O.2C2HF3O2/c1-28-15-16-29(18-22-17-23(27)13-14-25(22)30-2)19-24(28)26(20-9-5-3-6-10-20)21-11-7-4-8-12-21;2*3-2(4,5)1(6)7/h3-14,17,24,26H,15-16,18-19H2,1-2H3;2*(H,6,7).
What are the key properties of 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid)?
2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 693.48 g/mol, XLogP of 6.67, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzhydryl-4-[(5-bromo-2-methoxyphenyl)methyl]-1-methylpiperazine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 22674724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).