[4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

C87H117B3Br3F9N12O9 — CID 159061380

IUPAC[4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/3C29H39BBrF3N4O3/c3*1-28(2,3)25-19-36(15-16-38(25)26(39)17-20-11-13-37(14-12-20)30(4)40)27(24-10-7-22(31)18-35-24)21-5-8-23(9-6-21)41-29(32,33)34/h3*5-10,18,20,25,27,40H,11-17,19H2,1-4H3/t3*25-,27?/m111/s1
InChIKeyJYMXQMARQNEJBE-RDFSFTKUSA-N
MW1918.10 g/mol
LogP16.81
Rot. Bonds21

About [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid

[4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (PubChem CID 159061380) has the molecular formula C87H117B3Br3F9N12O9 and a molecular weight of 1918.10 g/mol. Its IUPAC name is [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
PubChem CID159061380
Molecular FormulaC87H117B3Br3F9N12O9
Molecular Weight1918.10 g/mol
Exact Mass1914.68
IUPAC Name[4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid
SMILESCB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1
InChIInChI=1S/3C29H39BBrF3N4O3/c3*1-28(2,3)25-19-36(15-16-38(25)26(39)17-20-11-13-37(14-12-20)30(4)40)27(24-10-7-22(31)18-35-24)21-5-8-23(9-6-21)41-29(32,33)34/h3*5-10,18,20,25,27,40H,11-17,19H2,1-4H3/t3*25-,27?/m111/s1
InChIKeyJYMXQMARQNEJBE-RDFSFTKUSA-N
XLogP16.81
TPSA207.42 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001918.10
LogP ≤ 516.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The IUPAC name of [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid (CID 159061380) is [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid.
What is the SMILES notation for [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The canonical SMILES for [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.CB(O)N1CCC(CC(=O)N2CCN(C(c3ccc(OC(F)(F)F)cc3)c3ccc(Br)cn3)C[C@@H]2C(C)(C)C)CC1.
What is the InChIKey of [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
The InChIKey is JYMXQMARQNEJBE-RDFSFTKUSA-N. The full InChI is InChI=1S/3C29H39BBrF3N4O3/c3*1-28(2,3)25-19-36(15-16-38(25)26(39)17-20-11-13-37(14-12-20)30(4)40)27(24-10-7-22(31)18-35-24)21-5-8-23(9-6-21)41-29(32,33)34/h3*5-10,18,20,25,27,40H,11-17,19H2,1-4H3/t3*25-,27?/m111/s1.
What are the key properties of [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid?
[4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid has a molecular weight of 1918.10 g/mol, XLogP of 16.81, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 159061380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).