2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid

C26H25F3N6O3 — CID 70685035

IUPAC2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(c3nccc(Oc4ccc(-n5ccnc5)cc4)n3)CCN2)cc1
InChIInChI=1S/C24H24N6O.C2HF3O2/c1-2-4-19(5-3-1)16-20-17-29(15-13-26-20)24-27-11-10-23(28-24)31-22-8-6-21(7-9-22)30-14-12-25-18-30;3-2(4,5)1(6)7/h1-12,14,18,20,26H,13,15-17H2;(H,6,7)/t20-;/m0./s1
InChIKeyRLTFYBWAUAQXAZ-BDQAORGHSA-N
MW526.52 g/mol
LogP4.11
Rot. Bonds6

About 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid

2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid (PubChem CID 70685035) has the molecular formula C26H25F3N6O3 and a molecular weight of 526.52 g/mol. Its IUPAC name is 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid
PubChem CID70685035
Molecular FormulaC26H25F3N6O3
Molecular Weight526.52 g/mol
Exact Mass526.19
IUPAC Name2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(c3nccc(Oc4ccc(-n5ccnc5)cc4)n3)CCN2)cc1
InChIInChI=1S/C24H24N6O.C2HF3O2/c1-2-4-19(5-3-1)16-20-17-29(15-13-26-20)24-27-11-10-23(28-24)31-22-8-6-21(7-9-22)30-14-12-25-18-30;3-2(4,5)1(6)7/h1-12,14,18,20,26H,13,15-17H2;(H,6,7)/t20-;/m0./s1
InChIKeyRLTFYBWAUAQXAZ-BDQAORGHSA-N
XLogP4.11
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.52
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid (CID 70685035) is 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C[C@H]2CN(c3nccc(Oc4ccc(-n5ccnc5)cc4)n3)CCN2)cc1.
What is the InChIKey of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid?
The InChIKey is RLTFYBWAUAQXAZ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H24N6O.C2HF3O2/c1-2-4-19(5-3-1)16-20-17-29(15-13-26-20)24-27-11-10-23(28-24)31-22-8-6-21(7-9-22)30-14-12-25-18-30;3-2(4,5)1(6)7/h1-12,14,18,20,26H,13,15-17H2;(H,6,7)/t20-;/m0./s1.
What are the key properties of 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid?
2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid has a molecular weight of 526.52 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-benzylpiperazin-1-yl]-4-(4-imidazol-1-ylphenoxy)pyrimidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70685035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).