2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

C29H30F3N5O3 — CID 71149155

IUPAC2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCn1c(CCN2Cc3cccc(-c4ccncc4)c3C2=O)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O.C2HF3O2/c1-30(2)16-6-17-32-24-10-4-3-9-23(24)29-25(32)13-18-31-19-21-7-5-8-22(26(21)27(31)33)20-11-14-28-15-12-20;3-2(4,5)1(6)7/h3-5,7-12,14-15H,6,13,16-19H2,1-2H3;(H,6,7)
InChIKeyYJTQGKRWWJAYSE-UHFFFAOYSA-N
MW553.59 g/mol
LogP4.88
Rot. Bonds8

About 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid

2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (PubChem CID 71149155) has the molecular formula C29H30F3N5O3 and a molecular weight of 553.59 g/mol. Its IUPAC name is 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
PubChem CID71149155
Molecular FormulaC29H30F3N5O3
Molecular Weight553.59 g/mol
Exact Mass553.23
IUPAC Name2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid
SMILESCN(C)CCCn1c(CCN2Cc3cccc(-c4ccncc4)c3C2=O)nc2ccccc21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5O.C2HF3O2/c1-30(2)16-6-17-32-24-10-4-3-9-23(24)29-25(32)13-18-31-19-21-7-5-8-22(26(21)27(31)33)20-11-14-28-15-12-20;3-2(4,5)1(6)7/h3-5,7-12,14-15H,6,13,16-19H2,1-2H3;(H,6,7)
InChIKeyYJTQGKRWWJAYSE-UHFFFAOYSA-N
XLogP4.88
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.59
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]methyl]acetamide
CID 52904872
N,N-dimethyl-3-(1-propylbenzimidazol-2-yl)propan-1-amine
CID 170866848
2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]-N'-hydroxyethanimidamide
CID 114526601
1-(pyridin-4-ylmethyl)-2-(pyrrolidin-1-ylmethyl)benzimidazole;2,2,2-trifluoroacetic acid
CID 162312765
7-(4-methoxy-3-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71150097
N-methyl-N-[[1-(2-phenylethyl)benzimidazol-2-yl]methyl]pyridine-4-carboxamide
CID 16965732
N-methyl-N-[(1-undecylbenzimidazol-2-yl)methyl]pyridine-4-carboxamide
CID 16965703
N-[(1-heptylbenzimidazol-2-yl)methyl]-N-methylpyridine-4-carboxamide
CID 16965699
7-(2-chloro-4-pyridinyl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71499204
4-(2-propylbenzimidazol-1-yl)butanoic acid
CID 46784588
2-amino-2-methyl-5-(2-propylbenzimidazol-1-yl)pentanoic acid
CID 115970980
3-[5-chloro-2-(2-chloroethyl)benzimidazol-1-yl]-N,N-dimethylpropan-1-amine
CID 43666496

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid (CID 71149155) is 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is CN(C)CCCn1c(CCN2Cc3cccc(-c4ccncc4)c3C2=O)nc2ccccc21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is YJTQGKRWWJAYSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O.C2HF3O2/c1-30(2)16-6-17-32-24-10-4-3-9-23(24)29-25(32)13-18-31-19-21-7-5-8-22(26(21)27(31)33)20-11-14-28-15-12-20;3-2(4,5)1(6)7/h3-5,7-12,14-15H,6,13,16-19H2,1-2H3;(H,6,7).
What are the key properties of 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid?
2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 553.59 g/mol, XLogP of 4.88, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-(dimethylamino)propyl]benzimidazol-2-yl]ethyl]-7-pyridin-4-yl-3H-isoindol-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71149155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).