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

C90H129B3Br3F9N12O9 — CID 161353288

IUPACtris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane
SMILESC.C.C.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
InChIInChI=1S/3C29H39BBrF3N4O3.3CH4/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;3*1H4/t3*25-,27?;;;/m111.../s1
InChIKeyVOEYXTPWUZWMFS-XMPVTQJISA-N
MW1966.23 g/mol
LogP18.72
Rot. Bonds21

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

tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane (PubChem CID 161353288) has the molecular formula C90H129B3Br3F9N12O9 and a molecular weight of 1966.23 g/mol. Its IUPAC name is tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane.

Molecular Properties

Compound Nametris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane
PubChem CID161353288
Molecular FormulaC90H129B3Br3F9N12O9
Molecular Weight1966.23 g/mol
Exact Mass1962.77
IUPAC Nametris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane
SMILESC.C.C.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
InChIInChI=1S/3C29H39BBrF3N4O3.3CH4/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;3*1H4/t3*25-,27?;;;/m111.../s1
InChIKeyVOEYXTPWUZWMFS-XMPVTQJISA-N
XLogP18.72
TPSA207.42 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds21
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001966.23
LogP ≤ 518.72
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 tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane?
The IUPAC name of tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane (CID 161353288) is tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane.
What is the SMILES notation for tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane?
The canonical SMILES for tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane is C.C.C.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 tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane?
The InChIKey is VOEYXTPWUZWMFS-XMPVTQJISA-N. The full InChI is InChI=1S/3C29H39BBrF3N4O3.3CH4/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;3*1H4/t3*25-,27?;;;/m111.../s1.
What are the key properties of tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane?
tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane has a molecular weight of 1966.23 g/mol, XLogP of 18.72, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tris([4-[2-[(2S)-4-[(5-bromo-2-pyridinyl)-[4-(trifluoromethoxy)phenyl]methyl]-2-tert-butylpiperazin-1-yl]-2-oxoethyl]piperidin-1-yl]-methylborinic acid);methane is sourced from PubChem (CID 161353288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).