methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate

C31H26Cl2N4O3 — CID 121399224

IUPACmethyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)cn1
InChIInChI=1S/C31H26Cl2N4O3/c1-17-11-26-27(12-18(17)2)37-29(36-26)22(19-7-5-4-6-8-19)16-35-30(38)28-23(32)13-21(14-24(28)33)20-9-10-25(34-15-20)31(39)40-3/h4-15,22H,16H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyNLDSFFVAAUPLHU-UHFFFAOYSA-N
MW573.48 g/mol
LogP6.90
Rot. Bonds7

About methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate

methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 121399224) has the molecular formula C31H26Cl2N4O3 and a molecular weight of 573.48 g/mol. Its IUPAC name is methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate
PubChem CID121399224
Molecular FormulaC31H26Cl2N4O3
Molecular Weight573.48 g/mol
Exact Mass572.14
IUPAC Namemethyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)cn1
InChIInChI=1S/C31H26Cl2N4O3/c1-17-11-26-27(12-18(17)2)37-29(36-26)22(19-7-5-4-6-8-19)16-35-30(38)28-23(32)13-21(14-24(28)33)20-9-10-25(34-15-20)31(39)40-3/h4-15,22H,16H2,1-3H3,(H,35,38)(H,36,37)
InChIKeyNLDSFFVAAUPLHU-UHFFFAOYSA-N
XLogP6.90
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.48
LogP ≤ 56.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 121399224) is methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)cn1.
What is the InChIKey of methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The InChIKey is NLDSFFVAAUPLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N4O3/c1-17-11-26-27(12-18(17)2)37-29(36-26)22(19-7-5-4-6-8-19)16-35-30(38)28-23(32)13-21(14-24(28)33)20-9-10-25(34-15-20)31(39)40-3/h4-15,22H,16H2,1-3H3,(H,35,38)(H,36,37).
What are the key properties of methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 573.48 g/mol, XLogP of 6.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 121399224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).