3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)

C31H30BrF9N4O7 — CID 44528456

IUPAC3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CCNC(=O)c2cc(Br)cc(N3CCN(c4ccncc4)CC3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27BrN4O.3C2HF3O2/c1-19-3-2-4-20(15-19)5-10-28-25(31)21-16-22(26)18-24(17-21)30-13-11-29(12-14-30)23-6-8-27-9-7-23;3*3-2(4,5)1(6)7/h2-4,6-9,15-18H,5,10-14H2,1H3,(H,28,31);3*(H,6,7)
InChIKeyZVMINAVUNGUCQD-UHFFFAOYSA-N
MW821.49 g/mol
LogP6.35
Rot. Bonds6

About 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)

3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid) (PubChem CID 44528456) has the molecular formula C31H30BrF9N4O7 and a molecular weight of 821.49 g/mol. Its IUPAC name is 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)
PubChem CID44528456
Molecular FormulaC31H30BrF9N4O7
Molecular Weight821.49 g/mol
Exact Mass820.12
IUPAC Name3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)
SMILESCc1cccc(CCNC(=O)c2cc(Br)cc(N3CCN(c4ccncc4)CC3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H27BrN4O.3C2HF3O2/c1-19-3-2-4-20(15-19)5-10-28-25(31)21-16-22(26)18-24(17-21)30-13-11-29(12-14-30)23-6-8-27-9-7-23;3*3-2(4,5)1(6)7/h2-4,6-9,15-18H,5,10-14H2,1H3,(H,28,31);3*(H,6,7)
InChIKeyZVMINAVUNGUCQD-UHFFFAOYSA-N
XLogP6.35
TPSA160.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.49
LogP ≤ 56.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid) (CID 44528456) is 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid) is Cc1cccc(CCNC(=O)c2cc(Br)cc(N3CCN(c4ccncc4)CC3)c2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is ZVMINAVUNGUCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrN4O.3C2HF3O2/c1-19-3-2-4-20(15-19)5-10-28-25(31)21-16-22(26)18-24(17-21)30-13-11-29(12-14-30)23-6-8-27-9-7-23;3*3-2(4,5)1(6)7/h2-4,6-9,15-18H,5,10-14H2,1H3,(H,28,31);3*(H,6,7).
What are the key properties of 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid)?
3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 821.49 g/mol, XLogP of 6.35, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(3-methylphenyl)ethyl]-5-(4-pyridin-4-ylpiperazin-1-yl)benzamide;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 44528456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).