[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

C26H31BrF3N3O3 — CID 6734517

IUPAC[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCCCC2COC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1Br
InChIInChI=1S/C26H31BrF3N3O3/c1-35-24-10-5-19(16-23(24)27)17-33-11-3-2-4-22(33)18-36-25(34)32-14-12-31(13-15-32)21-8-6-20(7-9-21)26(28,29)30/h5-10,16,22H,2-4,11-15,17-18H2,1H3
InChIKeyBTPSDJLHQUZTDV-UHFFFAOYSA-N
MW570.45 g/mol
LogP5.79
Rot. Bonds6

About [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate

[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (PubChem CID 6734517) has the molecular formula C26H31BrF3N3O3 and a molecular weight of 570.45 g/mol. Its IUPAC name is [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
PubChem CID6734517
Molecular FormulaC26H31BrF3N3O3
Molecular Weight570.45 g/mol
Exact Mass569.15
IUPAC Name[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
SMILESCOc1ccc(CN2CCCCC2COC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1Br
InChIInChI=1S/C26H31BrF3N3O3/c1-35-24-10-5-19(16-23(24)27)17-33-11-3-2-4-22(33)18-36-25(34)32-14-12-31(13-15-32)21-8-6-20(7-9-21)26(28,29)30/h5-10,16,22H,2-4,11-15,17-18H2,1H3
InChIKeyBTPSDJLHQUZTDV-UHFFFAOYSA-N
XLogP5.79
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.45
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidin-3-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6735211
(3-methoxy-4-phenylmethoxyphenyl)methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 6711044
1-[(3-bromo-4-methoxyphenyl)methyl]-2-ethylpyrrolidine
CID 54971394
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62580190
1-[2-(aminomethyl)piperidin-1-yl]-3-(3-bromo-4-methoxyphenyl)propan-1-one
CID 119467261
3-[1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidin-2-yl]propanoic acid
CID 65062672
4-[(2-ethylazepan-1-yl)methyl]-2-methoxybenzenecarbothioamide
CID 106788955
2-(chloromethyl)-1-[(3,4-dimethoxyphenyl)methyl]azepane
CID 116638601
1-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-2-yl]propan-2-one
CID 79547050
[1-[(4-fluoro-3-methoxyphenyl)methyl]azepan-2-yl]methanol
CID 74233978

Frequently Asked Questions

What is the IUPAC name of [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The IUPAC name of [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate (CID 6734517) is [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate.
What is the SMILES notation for [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The canonical SMILES for [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is COc1ccc(CN2CCCCC2COC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1Br.
What is the InChIKey of [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
The InChIKey is BTPSDJLHQUZTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrF3N3O3/c1-35-24-10-5-19(16-23(24)27)17-33-11-3-2-4-22(33)18-36-25(34)32-14-12-31(13-15-32)21-8-6-20(7-9-21)26(28,29)30/h5-10,16,22H,2-4,11-15,17-18H2,1H3.
What are the key properties of [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate?
[1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate has a molecular weight of 570.45 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-bromo-4-methoxyphenyl)methyl]piperidin-2-yl]methyl 4-[4-(trifluoromethyl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 6734517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).