2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide

C30H26Cl2N4O2 — CID 121399284

IUPAC2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cncc(CO)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H26Cl2N4O2/c1-17-8-26-27(9-18(17)2)36-29(35-26)23(20-6-4-3-5-7-20)15-34-30(38)28-24(31)11-21(12-25(28)32)22-10-19(16-37)13-33-14-22/h3-14,23,37H,15-16H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyVYCBKOUBVWGYRU-UHFFFAOYSA-N
MW545.47 g/mol
LogP6.60
Rot. Bonds7

About 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide (PubChem CID 121399284) has the molecular formula C30H26Cl2N4O2 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide
PubChem CID121399284
Molecular FormulaC30H26Cl2N4O2
Molecular Weight545.47 g/mol
Exact Mass544.14
IUPAC Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cncc(CO)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H26Cl2N4O2/c1-17-8-26-27(9-18(17)2)36-29(35-26)23(20-6-4-3-5-7-20)15-34-30(38)28-24(31)11-21(12-25(28)32)22-10-19(16-37)13-33-14-22/h3-14,23,37H,15-16H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyVYCBKOUBVWGYRU-UHFFFAOYSA-N
XLogP6.60
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.47
LogP ≤ 56.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-chloro-2-(3H-imidazo[4,5-c]pyridin-2-yl)phenyl]-5-[[(1R)-1-phenylbutyl]carbamoyl]benzoic acid
CID 154603343
(R)-2-(1H-benzo[d]imidazol-2-yl)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)benzamide
CID 46881983
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyridin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67044577
2-(3-chloro-2-fluorophenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 67045405
US10189819, Example 21
CID 121399242
2-(2-chloro-6-methylphenyl)-3-hydroxy-3-[2-(pyrazin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
CID 134137657
US9650358, Example 320
CID 90413037
US10189819, Example 24
CID 121399157
US10189819, Example 19
CID 121399158
US10189819, Example 20
CID 121399166
US10189819, Example 33
CID 121399181
US10189819, Example 23
CID 121399224

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide (CID 121399284) is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4cncc(CO)c4)cc3Cl)c3ccccc3)[nH]c2cc1C.
What is the InChIKey of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide?
The InChIKey is VYCBKOUBVWGYRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O2/c1-17-8-26-27(9-18(17)2)36-29(35-26)23(20-6-4-3-5-7-20)15-34-30(38)28-24(31)11-21(12-25(28)32)22-10-19(16-37)13-33-14-22/h3-14,23,37H,15-16H2,1-2H3,(H,34,38)(H,35,36).
What are the key properties of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide?
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide has a molecular weight of 545.47 g/mol, XLogP of 6.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[5-(hydroxymethyl)-3-pyridinyl]benzamide is sourced from PubChem (CID 121399284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).