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

C32H28Cl2N4O3 — CID 121399158

IUPACethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccn1
InChIInChI=1S/C32H28Cl2N4O3/c1-4-41-32(40)28-16-21(10-11-35-28)22-14-24(33)29(25(34)15-22)31(39)36-17-23(20-8-6-5-7-9-20)30-37-26-12-18(2)19(3)13-27(26)38-30/h5-16,23H,4,17H2,1-3H3,(H,36,39)(H,37,38)
InChIKeyATEKTJQWDGMFRN-UHFFFAOYSA-N
MW587.51 g/mol
LogP7.29
Rot. Bonds8

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

ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate (PubChem CID 121399158) has the molecular formula C32H28Cl2N4O3 and a molecular weight of 587.51 g/mol. Its IUPAC name is ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate
PubChem CID121399158
Molecular FormulaC32H28Cl2N4O3
Molecular Weight587.51 g/mol
Exact Mass586.15
IUPAC Nameethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccn1
InChIInChI=1S/C32H28Cl2N4O3/c1-4-41-32(40)28-16-21(10-11-35-28)22-14-24(33)29(25(34)15-22)31(39)36-17-23(20-8-6-5-7-9-20)30-37-26-12-18(2)19(3)13-27(26)38-30/h5-16,23H,4,17H2,1-3H3,(H,36,39)(H,37,38)
InChIKeyATEKTJQWDGMFRN-UHFFFAOYSA-N
XLogP7.29
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.51
LogP ≤ 57.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate (CID 121399158) is ethyl 4-[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 ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate is CCOC(=O)c1cc(-c2cc(Cl)c(C(=O)NCC(c3ccccc3)c3nc4cc(C)c(C)cc4[nH]3)c(Cl)c2)ccn1.
What is the InChIKey of ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
The InChIKey is ATEKTJQWDGMFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28Cl2N4O3/c1-4-41-32(40)28-16-21(10-11-35-28)22-14-24(33)29(25(34)15-22)31(39)36-17-23(20-8-6-5-7-9-20)30-37-26-12-18(2)19(3)13-27(26)38-30/h5-16,23H,4,17H2,1-3H3,(H,36,39)(H,37,38).
What are the key properties of ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate?
ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate has a molecular weight of 587.51 g/mol, XLogP of 7.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3,5-dichloro-4-[[2-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-phenylethyl]carbamoyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 121399158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).