N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid

C28H29F3N4O2 — CID 44524200

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4.C2HF3O2/c1-30-15-13-23(14-16-30)27-18-19-9-11-20(12-10-19)21-5-4-6-22(17-21)26-28-24-7-2-3-8-25(24)29-26;3-2(4,5)1(6)7/h2-12,17,23,27H,13-16,18H2,1H3,(H,28,29);(H,6,7)
InChIKeyFIUUXMCAMRESGK-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.71
Rot. Bonds5

About N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524200) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44524200
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN1CCC(NCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4.C2HF3O2/c1-30-15-13-23(14-16-30)27-18-19-9-11-20(12-10-19)21-5-4-6-22(17-21)26-28-24-7-2-3-8-25(24)29-26;3-2(4,5)1(6)7/h2-12,17,23,27H,13-16,18H2,1H3,(H,28,29);(H,6,7)
InChIKeyFIUUXMCAMRESGK-UHFFFAOYSA-N
XLogP5.71
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44524200) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid is CN1CCC(NCc2ccc(-c3cccc(-c4nc5ccccc5[nH]4)c3)cc2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is FIUUXMCAMRESGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4.C2HF3O2/c1-30-15-13-23(14-16-30)27-18-19-9-11-20(12-10-19)21-5-4-6-22(17-21)26-28-24-7-2-3-8-25(24)29-26;3-2(4,5)1(6)7/h2-12,17,23,27H,13-16,18H2,1H3,(H,28,29);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 510.56 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]-1-methylpiperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).