[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone

C26H27Cl2FN4O — CID 78121024

IUPAC[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc2cc(F)c(C3=CCN(C(=O)C4CCCCN4)CC3)cc21
InChIInChI=1S/C26H27Cl2FN4O/c1-16(19-6-5-18(27)12-21(19)28)33-15-31-24-14-22(29)20(13-25(24)33)17-7-10-32(11-8-17)26(34)23-4-2-3-9-30-23/h5-7,12-16,23,30H,2-4,8-11H2,1H3
InChIKeyDZYNYMYZZNCCNW-UHFFFAOYSA-N
MW501.43 g/mol
LogP5.85
Rot. Bonds4

About [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone

[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone (PubChem CID 78121024) has the molecular formula C26H27Cl2FN4O and a molecular weight of 501.43 g/mol. Its IUPAC name is [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
PubChem CID78121024
Molecular FormulaC26H27Cl2FN4O
Molecular Weight501.43 g/mol
Exact Mass500.15
IUPAC Name[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1Cl)n1cnc2cc(F)c(C3=CCN(C(=O)C4CCCCN4)CC3)cc21
InChIInChI=1S/C26H27Cl2FN4O/c1-16(19-6-5-18(27)12-21(19)28)33-15-31-24-14-22(29)20(13-25(24)33)17-7-10-32(11-8-17)26(34)23-4-2-3-9-30-23/h5-7,12-16,23,30H,2-4,8-11H2,1H3
InChIKeyDZYNYMYZZNCCNW-UHFFFAOYSA-N
XLogP5.85
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.43
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71582608
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71581672
[4-[3-[(1R)-1-[4-chloro-2-(trifluoromethyl)phenyl]ethyl]benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-pyrrolidin-2-ylmethanone
CID 134490866
azetidin-2-yl-[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 149056884
[(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
[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone
CID 138617241
6-(1-cyclohexyl-3,6-dihydro-2H-pyridin-4-yl)-1-[1-(2,4-dichlorophenyl)ethyl]benzimidazole
CID 78120801
(2R)-N-[1-[3-[1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]pyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 130444870
[4-[6-amino-7-[1-(2,6-dichloro-3-fluorophenyl)ethoxy]furo[3,2-c]pyridin-3-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 76618270
[4-[1-[(4-chloro-2-fluorophenyl)methyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 71582550
[(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

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone (CID 78121024) is [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone is CC(c1ccc(Cl)cc1Cl)n1cnc2cc(F)c(C3=CCN(C(=O)C4CCCCN4)CC3)cc21.
What is the InChIKey of [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone?
The InChIKey is DZYNYMYZZNCCNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2FN4O/c1-16(19-6-5-18(27)12-21(19)28)33-15-31-24-14-22(29)20(13-25(24)33)17-7-10-32(11-8-17)26(34)23-4-2-3-9-30-23/h5-7,12-16,23,30H,2-4,8-11H2,1H3.
What are the key properties of [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone?
[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone has a molecular weight of 501.43 g/mol, XLogP of 5.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 78121024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).