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

C28H29F3N4O2 — CID 44525026

IUPAC[1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(CN5CCCC5CN)c4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4.C2HF3O2/c1-18-6-2-12-24-25(18)29-26(28-24)22-10-4-9-21(15-22)20-8-3-7-19(14-20)17-30-13-5-11-23(30)16-27;3-2(4,5)1(6)7/h2-4,6-10,12,14-15,23H,5,11,13,16-17,27H2,1H3,(H,28,29);(H,6,7)
InChIKeyNTWLFTQDSJRTOH-UHFFFAOYSA-N
MW510.56 g/mol
LogP5.76
Rot. Bonds5

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

[1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44525026) has the molecular formula C28H29F3N4O2 and a molecular weight of 510.56 g/mol. Its IUPAC name is [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44525026
Molecular FormulaC28H29F3N4O2
Molecular Weight510.56 g/mol
Exact Mass510.22
IUPAC Name[1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(CN5CCCC5CN)c4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N4.C2HF3O2/c1-18-6-2-12-24-25(18)29-26(28-24)22-10-4-9-21(15-22)20-8-3-7-19(14-20)17-30-13-5-11-23(30)16-27;3-2(4,5)1(6)7/h2-4,6-10,12,14-15,23H,5,11,13,16-17,27H2,1H3,(H,28,29);(H,6,7)
InChIKeyNTWLFTQDSJRTOH-UHFFFAOYSA-N
XLogP5.76
TPSA95.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.56
LogP ≤ 55.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid (CID 44525026) is [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cccc(-c4cccc(CN5CCCC5CN)c4)c3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is NTWLFTQDSJRTOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4.C2HF3O2/c1-18-6-2-12-24-25(18)29-26(28-24)22-10-4-9-21(15-22)20-8-3-7-19(14-20)17-30-13-5-11-23(30)16-27;3-2(4,5)1(6)7/h2-4,6-10,12,14-15,23H,5,11,13,16-17,27H2,1H3,(H,28,29);(H,6,7).
What are the key properties of [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid?
[1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 510.56 g/mol, XLogP of 5.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[3-(4-methyl-1H-benzimidazol-2-yl)phenyl]phenyl]methyl]pyrrolidin-2-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44525026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).