[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone

C26H31Cl2N5O — CID 123510359

IUPAC[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)C4(C)CCCN4)[C@H](C)C3)cc21
InChIInChI=1S/C26H31Cl2N5O/c1-17-15-31(11-12-32(17)25(34)26(3)9-4-10-30-26)20-6-8-23-24(14-20)33(16-29-23)18(2)21-7-5-19(27)13-22(21)28/h5-8,13-14,16-18,30H,4,9-12,15H2,1-3H3/t17-,18?,26?/m1/s1
InChIKeyWFBGQNJLORCCOO-VTZQIPSXSA-N
MW500.47 g/mol
LogP5.13
Rot. Bonds4

About [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone

[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone (PubChem CID 123510359) has the molecular formula C26H31Cl2N5O and a molecular weight of 500.47 g/mol. Its IUPAC name is [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone.

Molecular Properties

Compound Name[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
PubChem CID123510359
Molecular FormulaC26H31Cl2N5O
Molecular Weight500.47 g/mol
Exact Mass499.19
IUPAC Name[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)C4(C)CCCN4)[C@H](C)C3)cc21
InChIInChI=1S/C26H31Cl2N5O/c1-17-15-31(11-12-32(17)25(34)26(3)9-4-10-30-26)20-6-8-23-24(14-20)33(16-29-23)18(2)21-7-5-19(27)13-22(21)28/h5-8,13-14,16-18,30H,4,9-12,15H2,1-3H3/t17-,18?,26?/m1/s1
InChIKeyWFBGQNJLORCCOO-VTZQIPSXSA-N
XLogP5.13
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(1-aminocyclopentyl)-[(2R)-4-[3-[1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]methanone
CID 123718623
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756
[(2R)-4-[3-[(1R)-1-(4-chloro-2-fluorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490884
N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]-N-methylpyrrolidine-2-carboxamide
CID 130444885
(2R)-N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 130444870
1-[1-(2,4-dichlorophenyl)ethyl]-6-(2-methylpiperazin-1-yl)benzimidazole
CID 134490854
(3-aminopiperidin-1-yl)-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperidin-4-yl]methanone
CID 78120696
[(2S)-4-[3-[1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 123302205
[(2R)-4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzotriazol-5-yl]-2-methylpiperazin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490887
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444861
2-[[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]piperazin-1-yl]methyl]pyrrolidine-2-carbaldehyde
CID 148937579
6-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-(2,4-dichlorophenyl)ethyl]benzimidazole
CID 78120801

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone?
The IUPAC name of [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone (CID 123510359) is [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone.
What is the SMILES notation for [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone?
The canonical SMILES for [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone is CC(c1ccc(Cl)cc1Cl)n1cnc2ccc(N3CCN(C(=O)C4(C)CCCN4)[C@H](C)C3)cc21.
What is the InChIKey of [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone?
The InChIKey is WFBGQNJLORCCOO-VTZQIPSXSA-N. The full InChI is InChI=1S/C26H31Cl2N5O/c1-17-15-31(11-12-32(17)25(34)26(3)9-4-10-30-26)20-6-8-23-24(14-20)33(16-29-23)18(2)21-7-5-19(27)13-22(21)28/h5-8,13-14,16-18,30H,4,9-12,15H2,1-3H3/t17-,18?,26?/m1/s1.
What are the key properties of [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone?
[(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone has a molecular weight of 500.47 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-4-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]-2-methylpiperazin-1-yl]-(2-methylpyrrolidin-2-yl)methanone is sourced from PubChem (CID 123510359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).