4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid

C26H22Cl2N4O4 — CID 150386876

IUPAC4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3c2[nH]c(=O)n3C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C26H22Cl2N4O4/c27-20-9-8-17(14-21(20)28)29-25(35)31-12-10-18(11-13-31)32-22-3-1-2-19(23(22)30-26(32)36)15-4-6-16(7-5-15)24(33)34/h1-9,14,18H,10-13H2,(H,29,35)(H,30,36)(H,33,34)
InChIKeyHAWLYIQEQFSXKA-UHFFFAOYSA-N
MW525.39 g/mol
LogP5.87
Rot. Bonds4

About 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid

4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid (PubChem CID 150386876) has the molecular formula C26H22Cl2N4O4 and a molecular weight of 525.39 g/mol. Its IUPAC name is 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid
PubChem CID150386876
Molecular FormulaC26H22Cl2N4O4
Molecular Weight525.39 g/mol
Exact Mass524.10
IUPAC Name4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3c2[nH]c(=O)n3C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1
InChIInChI=1S/C26H22Cl2N4O4/c27-20-9-8-17(14-21(20)28)29-25(35)31-12-10-18(11-13-31)32-22-3-1-2-19(23(22)30-26(32)36)15-4-6-16(7-5-15)24(33)34/h1-9,14,18H,10-13H2,(H,29,35)(H,30,36)(H,33,34)
InChIKeyHAWLYIQEQFSXKA-UHFFFAOYSA-N
XLogP5.87
TPSA107.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.39
LogP ≤ 55.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid?
The IUPAC name of 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid (CID 150386876) is 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid.
What is the SMILES notation for 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid?
The canonical SMILES for 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid is O=C(O)c1ccc(-c2cccc3c2[nH]c(=O)n3C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)cc1.
What is the InChIKey of 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid?
The InChIKey is HAWLYIQEQFSXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O4/c27-20-9-8-17(14-21(20)28)29-25(35)31-12-10-18(11-13-31)32-22-3-1-2-19(23(22)30-26(32)36)15-4-6-16(7-5-15)24(33)34/h1-9,14,18H,10-13H2,(H,29,35)(H,30,36)(H,33,34).
What are the key properties of 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid?
4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid has a molecular weight of 525.39 g/mol, XLogP of 5.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-[(3,4-dichlorophenyl)carbamoyl]piperidin-4-yl]-2-oxo-3H-benzimidazol-4-yl]benzoic acid is sourced from PubChem (CID 150386876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).