1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

C20H18ClFN4O3 — CID 71815114

IUPAC1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C20H18ClFN4O3/c21-13-7-12(8-14(22)9-13)10-23-18(27)20(29)5-6-26(19(20)28)11-17-24-15-3-1-2-4-16(15)25-17/h1-4,7-9,29H,5-6,10-11H2,(H,23,27)(H,24,25)
InChIKeyUDJSLBZYAGOODC-UHFFFAOYSA-N
MW416.84 g/mol
LogP2.14
Rot. Bonds5

About 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide

1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (PubChem CID 71815114) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
PubChem CID71815114
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide
SMILESO=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(Cc2nc3ccccc3[nH]2)C1=O
InChIInChI=1S/C20H18ClFN4O3/c21-13-7-12(8-14(22)9-13)10-23-18(27)20(29)5-6-26(19(20)28)11-17-24-15-3-1-2-4-16(15)25-17/h1-4,7-9,29H,5-6,10-11H2,(H,23,27)(H,24,25)
InChIKeyUDJSLBZYAGOODC-UHFFFAOYSA-N
XLogP2.14
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide (CID 71815114) is 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is O=C(NCc1cc(F)cc(Cl)c1)C1(O)CCN(Cc2nc3ccccc3[nH]2)C1=O.
What is the InChIKey of 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
The InChIKey is UDJSLBZYAGOODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c21-13-7-12(8-14(22)9-13)10-23-18(27)20(29)5-6-26(19(20)28)11-17-24-15-3-1-2-4-16(15)25-17/h1-4,7-9,29H,5-6,10-11H2,(H,23,27)(H,24,25).
What are the key properties of 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide?
1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide has a molecular weight of 416.84 g/mol, XLogP of 2.14, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-benzimidazol-2-ylmethyl)-N-[(3-chloro-5-fluorophenyl)methyl]-3-hydroxy-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71815114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).