2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid

C29H31F3N4O3 — CID 44525100

IUPAC2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(CCO)CC5)cc4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O.C2HF3O2/c1-20-4-2-7-25-26(20)29-27(28-25)24-6-3-5-23(18-24)22-10-8-21(9-11-22)19-31-14-12-30(13-15-31)16-17-32;3-2(4,5)1(6)7/h2-11,18,32H,12-17,19H2,1H3,(H,28,29);(H,6,7)
InChIKeyUOLKYKHZFWWCDT-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.95
Rot. Bonds6

About 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid

2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 44525100) has the molecular formula C29H31F3N4O3 and a molecular weight of 540.59 g/mol. Its IUPAC name is 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID44525100
Molecular FormulaC29H31F3N4O3
Molecular Weight540.59 g/mol
Exact Mass540.23
IUPAC Name2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(CCO)CC5)cc4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H30N4O.C2HF3O2/c1-20-4-2-7-25-26(20)29-27(28-25)24-6-3-5-23(18-24)22-10-8-21(9-11-22)19-31-14-12-30(13-15-31)16-17-32;3-2(4,5)1(6)7/h2-11,18,32H,12-17,19H2,1H3,(H,28,29);(H,6,7)
InChIKeyUOLKYKHZFWWCDT-UHFFFAOYSA-N
XLogP4.95
TPSA92.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid (CID 44525100) is 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cccc(-c4ccc(CN5CCN(CCO)CC5)cc4)c3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is UOLKYKHZFWWCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O.C2HF3O2/c1-20-4-2-7-25-26(20)29-27(28-25)24-6-3-5-23(18-24)22-10-8-21(9-11-22)19-31-14-12-30(13-15-31)16-17-32;3-2(4,5)1(6)7/h2-11,18,32H,12-17,19H2,1H3,(H,28,29);(H,6,7).
What are the key properties of 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 540.59 g/mol, XLogP of 4.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]piperazin-1-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).