bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)

C58H55F11N10O8 — CID 172873258

IUPACbis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C26H26FN5O.3C2HF3O2/c2*1-17-13-18(2)15-22(14-17)33-26-29-12-9-23(31-26)25-24(19-3-5-20(27)6-4-19)30-16-32(25)21-7-10-28-11-8-21;3*3-2(4,5)1(6)7/h2*3-6,9,12-16,21,28H,7-8,10-11H2,1-2H3;3*(H,6,7)
InChIKeyBHBHRFFVXNILJW-UHFFFAOYSA-N
MW1229.12 g/mol
LogP12.86
Rot. Bonds10

About bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)

bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) (PubChem CID 172873258) has the molecular formula C58H55F11N10O8 and a molecular weight of 1229.12 g/mol. Its IUPAC name is bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Namebis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)
PubChem CID172873258
Molecular FormulaC58H55F11N10O8
Molecular Weight1229.12 g/mol
Exact Mass1228.40
IUPAC Namebis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)
SMILESCc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/2C26H26FN5O.3C2HF3O2/c2*1-17-13-18(2)15-22(14-17)33-26-29-12-9-23(31-26)25-24(19-3-5-20(27)6-4-19)30-16-32(25)21-7-10-28-11-8-21;3*3-2(4,5)1(6)7/h2*3-6,9,12-16,21,28H,7-8,10-11H2,1-2H3;3*(H,6,7)
InChIKeyBHBHRFFVXNILJW-UHFFFAOYSA-N
XLogP12.86
TPSA241.62 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001229.12
LogP ≤ 512.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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Related Compounds

2-(4-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 9910722
2-(3-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 15872404
2-(2-Fluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 15872405
2-[3-(Trifluoromethyl)phenoxy]-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 15872407
2-(3,4-difluorophenoxy)-4-(4-(4-fluorophenyl)-1-(piperidin-4-yl)-1H-imidazol-5-yl)pyrimidine
CID 15872408
4-(4-{4-[5-(4-Fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidin-2-yloxy}-phenyl)-butyric acid
CID 17898549
2-[4-(Trifluoromethyl)phenoxy]-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 18536624
2-(3,5-Dimethylphenoxy)-4-[1-(piperidine-4-yl)-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine
CID 18536633
2-(3,5-Difluoro-phenoxy)-4-[5-(4-fluoro-phenyl)-3-piperidin-4-yl-3H-imidazol-4-yl]-pyrimidine
CID 44269241
2-(3-Ethyl-5-methylphenoxy)-4-[3-piperidin-4-yl-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
CID 166119760
2-[4-[5-[2-(3-ethyl-5-methylphenoxy)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]-N,N-dimethylethanamine
CID 166119761
2-(3-ethyl-5-methylphenoxy)-4-[3-[(3S)-pyrrolidin-3-yl]-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidine
CID 166626205

Frequently Asked Questions

What is the IUPAC name of bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) (CID 172873258) is bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) is Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)c1.Cc1cc(C)cc(Oc2nccc(-c3c(-c4ccc(F)cc4)ncn3C3CCNCC3)n2)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 bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?
The InChIKey is BHBHRFFVXNILJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26FN5O.3C2HF3O2/c2*1-17-13-18(2)15-22(14-17)33-26-29-12-9-23(31-26)25-24(19-3-5-20(27)6-4-19)30-16-32(25)21-7-10-28-11-8-21;3*3-2(4,5)1(6)7/h2*3-6,9,12-16,21,28H,7-8,10-11H2,1-2H3;3*(H,6,7).
What are the key properties of bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid)?
bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) has a molecular weight of 1229.12 g/mol, XLogP of 12.86, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3,5-dimethylphenoxy)-4-[5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine);tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172873258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).