5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

C22H27F3N6O3 — CID 167796027

IUPAC5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESCC(CN1CCN(c2ccccn2)CC1)NCc1ccc2[nH]c(=O)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O.C2HF3O2/c1-15(22-13-16-5-6-17-18(12-16)24-20(27)23-17)14-25-8-10-26(11-9-25)19-4-2-3-7-21-19;3-2(4,5)1(6)7/h2-7,12,15,22H,8-11,13-14H2,1H3,(H2,23,24,27);(H,6,7)
InChIKeyHWOSQXOMEFXPKK-UHFFFAOYSA-N
MW480.49 g/mol
LogP2.18
Rot. Bonds6

About 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid

5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (PubChem CID 167796027) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
PubChem CID167796027
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid
SMILESCC(CN1CCN(c2ccccn2)CC1)NCc1ccc2[nH]c(=O)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N6O.C2HF3O2/c1-15(22-13-16-5-6-17-18(12-16)24-20(27)23-17)14-25-8-10-26(11-9-25)19-4-2-3-7-21-19;3-2(4,5)1(6)7/h2-7,12,15,22H,8-11,13-14H2,1H3,(H2,23,24,27);(H,6,7)
InChIKeyHWOSQXOMEFXPKK-UHFFFAOYSA-N
XLogP2.18
TPSA117.35 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 110772125
N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-2-(trifluoromethyl)benzenesulfonamide
CID 86969810
(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 9459358
2-fluoro-3-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]phenol
CID 167988142
2-methyl-3-(4-pyridin-2-ylpiperazin-1-yl)propan-1-ol
CID 115872740
N-benzyl-2-oxo-6-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-3H-benzimidazole-1-carboxamide
CID 23393915
3-(4-fluorophenyl)-2-methyl-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 48846750
N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]-5-(trifluoromethyl)pyridin-2-amine
CID 133307275
6-ethyl-2-methyl-N-[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-yl]pyrimidin-4-amine
CID 133460945
2-acetamido-3-(4-pyridin-2-ylpiperazin-1-yl)propanamide
CID 71157049
3,3,3-trifluoro-2-[(4-pyridin-2-ylpiperazin-1-yl)methyl]propanethioamide
CID 103368489
(2S)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-amine
CID 22689446

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid (CID 167796027) is 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is CC(CN1CCN(c2ccccn2)CC1)NCc1ccc2[nH]c(=O)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is HWOSQXOMEFXPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O.C2HF3O2/c1-15(22-13-16-5-6-17-18(12-16)24-20(27)23-17)14-25-8-10-26(11-9-25)19-4-2-3-7-21-19;3-2(4,5)1(6)7/h2-7,12,15,22H,8-11,13-14H2,1H3,(H2,23,24,27);(H,6,7).
What are the key properties of 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid?
5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 480.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-pyridin-2-ylpiperazin-1-yl)propan-2-ylamino]methyl]-1,3-dihydrobenzimidazol-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167796027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).