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

C30H26Cl2N4O2 — CID 121399240

IUPAC2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4ccnc(CO)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H26Cl2N4O2/c1-17-10-26-27(11-18(17)2)36-29(35-26)23(19-6-4-3-5-7-19)15-34-30(38)28-24(31)13-21(14-25(28)32)20-8-9-33-22(12-20)16-37/h3-14,23,37H,15-16H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyZXYPOUFIWDPFDN-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-[2-(hydroxymethyl)-4-pyridinyl]benzamide

2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide (PubChem CID 121399240) 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-[2-(hydroxymethyl)-4-pyridinyl]benzamide.

Molecular Properties

Compound Name2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide
PubChem CID121399240
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-[2-(hydroxymethyl)-4-pyridinyl]benzamide
SMILESCc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4ccnc(CO)c4)cc3Cl)c3ccccc3)[nH]c2cc1C
InChIInChI=1S/C30H26Cl2N4O2/c1-17-10-26-27(11-18(17)2)36-29(35-26)23(19-6-4-3-5-7-19)15-34-30(38)28-24(31)13-21(14-25(28)32)20-8-9-33-22(12-20)16-37/h3-14,23,37H,15-16H2,1-2H3,(H,34,38)(H,35,36)
InChIKeyZXYPOUFIWDPFDN-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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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide?
The IUPAC name of 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide (CID 121399240) is 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide.
What is the SMILES notation for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide?
The canonical SMILES for 2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-pyridinyl]benzamide is Cc1cc2nc(C(CNC(=O)c3c(Cl)cc(-c4ccnc(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-[2-(hydroxymethyl)-4-pyridinyl]benzamide?
The InChIKey is ZXYPOUFIWDPFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2N4O2/c1-17-10-26-27(11-18(17)2)36-29(35-26)23(19-6-4-3-5-7-19)15-34-30(38)28-24(31)13-21(14-25(28)32)20-8-9-33-22(12-20)16-37/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-[2-(hydroxymethyl)-4-pyridinyl]benzamide?
2,6-dichloro-N-[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]-4-[2-(hydroxymethyl)-4-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-[2-(hydroxymethyl)-4-pyridinyl]benzamide is sourced from PubChem (CID 121399240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).