1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane

C57H56F7N7 — CID 145233724

IUPAC1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane
SMILESCC.Fc1cccc(-c2nc(CN3CCC(c4cccc(C(F)(F)F)c4)CC3)[nH]c2-c2cccc(F)c2)c1.Fc1cccc(-c2nc(CN3CCN(Cc4ccccc4)CC3)[nH]c2-c2cccc(F)c2)c1
InChIInChI=1S/C28H24F5N3.C27H26F2N4.C2H6/c29-23-8-2-5-20(15-23)26-27(21-6-3-9-24(30)16-21)35-25(34-26)17-36-12-10-18(11-13-36)19-4-1-7-22(14-19)28(31,32)33;28-23-10-4-8-21(16-23)26-27(22-9-5-11-24(29)17-22)31-25(30-26)19-33-14-12-32(13-15-33)18-20-6-2-1-3-7-20;1-2/h1-9,14-16,18H,10-13,17H2,(H,34,35);1-11,16-17H,12-15,18-19H2,(H,30,31);1-2H3
InChIKeyNMLROTHNTMPATG-UHFFFAOYSA-N
MW972.11 g/mol
LogP13.79
Rot. Bonds11

About 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane

1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane (PubChem CID 145233724) has the molecular formula C57H56F7N7 and a molecular weight of 972.11 g/mol. Its IUPAC name is 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane.

Molecular Properties

Compound Name1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane
PubChem CID145233724
Molecular FormulaC57H56F7N7
Molecular Weight972.11 g/mol
Exact Mass971.45
IUPAC Name1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane
SMILESCC.Fc1cccc(-c2nc(CN3CCC(c4cccc(C(F)(F)F)c4)CC3)[nH]c2-c2cccc(F)c2)c1.Fc1cccc(-c2nc(CN3CCN(Cc4ccccc4)CC3)[nH]c2-c2cccc(F)c2)c1
InChIInChI=1S/C28H24F5N3.C27H26F2N4.C2H6/c29-23-8-2-5-20(15-23)26-27(21-6-3-9-24(30)16-21)35-25(34-26)17-36-12-10-18(11-13-36)19-4-1-7-22(14-19)28(31,32)33;28-23-10-4-8-21(16-23)26-27(22-9-5-11-24(29)17-22)31-25(30-26)19-33-14-12-32(13-15-33)18-20-6-2-1-3-7-20;1-2/h1-9,14-16,18H,10-13,17H2,(H,34,35);1-11,16-17H,12-15,18-19H2,(H,30,31);1-2H3
InChIKeyNMLROTHNTMPATG-UHFFFAOYSA-N
XLogP13.79
TPSA67.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500972.11
LogP ≤ 513.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane with MolForge

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Related Compounds

5-fluoro-2-[4-[[4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methyl]phenyl]pyrimidine
CID 141285088
1-benzyl-4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42479344
1-[(3-fluorophenyl)methyl]-4-[3-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidine
CID 1485743
1-benzyl-3-[3-(trifluoromethyl)phenyl]piperidine;hydrochloride
CID 3049036
1-methyl-4-[3-(trifluoromethyl)phenyl]piperidine
CID 18722963
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
2-(4-fluorophenyl)-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3,4-oxadiazole
CID 121073608
2-methyl-4-[4-[[4-[4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]piperidin-1-yl]methyl]phenyl]but-3-yn-2-ol
CID 42483502
2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyrazine
CID 95819638
1-cyclopropyl-3-(trifluoromethyl)benzene
CID 12509713
5-[2-(1-benzylpiperidin-4-yl)-5-methyl-1H-imidazol-4-yl]-2-phenylpyrimidine
CID 67360741
5-[[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methyl]furan-2-carboxylic acid
CID 146135039

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane?
The IUPAC name of 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane (CID 145233724) is 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane.
What is the SMILES notation for 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane?
The canonical SMILES for 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane is CC.Fc1cccc(-c2nc(CN3CCC(c4cccc(C(F)(F)F)c4)CC3)[nH]c2-c2cccc(F)c2)c1.Fc1cccc(-c2nc(CN3CCN(Cc4ccccc4)CC3)[nH]c2-c2cccc(F)c2)c1.
What is the InChIKey of 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane?
The InChIKey is NMLROTHNTMPATG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F5N3.C27H26F2N4.C2H6/c29-23-8-2-5-20(15-23)26-27(21-6-3-9-24(30)16-21)35-25(34-26)17-36-12-10-18(11-13-36)19-4-1-7-22(14-19)28(31,32)33;28-23-10-4-8-21(16-23)26-27(22-9-5-11-24(29)17-22)31-25(30-26)19-33-14-12-32(13-15-33)18-20-6-2-1-3-7-20;1-2/h1-9,14-16,18H,10-13,17H2,(H,34,35);1-11,16-17H,12-15,18-19H2,(H,30,31);1-2H3.
What are the key properties of 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane?
1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane has a molecular weight of 972.11 g/mol, XLogP of 13.79, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]piperazine;1-[[4,5-bis(3-fluorophenyl)-1H-imidazol-2-yl]methyl]-4-[3-(trifluoromethyl)phenyl]piperidine;ethane is sourced from PubChem (CID 145233724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).