N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide

C20H17ClFN5O2 — CID 138996659

IUPACN-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)n1)NC1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C20H17ClFN5O2/c21-17-7-6-16(10-18(17)22)26-12-14(9-20(26)29)24-19(28)8-13-11-23-27(25-13)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2,(H,24,28)
InChIKeyQHGRTHQBFHOLSM-UHFFFAOYSA-N
MW413.84 g/mol
LogP2.52
Rot. Bonds5

About N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide

N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide (PubChem CID 138996659) has the molecular formula C20H17ClFN5O2 and a molecular weight of 413.84 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide
PubChem CID138996659
Molecular FormulaC20H17ClFN5O2
Molecular Weight413.84 g/mol
Exact Mass413.11
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide
SMILESO=C(Cc1cnn(-c2ccccc2)n1)NC1CC(=O)N(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C20H17ClFN5O2/c21-17-7-6-16(10-18(17)22)26-12-14(9-20(26)29)24-19(28)8-13-11-23-27(25-13)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2,(H,24,28)
InChIKeyQHGRTHQBFHOLSM-UHFFFAOYSA-N
XLogP2.52
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide (CID 138996659) is N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide is O=C(Cc1cnn(-c2ccccc2)n1)NC1CC(=O)N(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide?
The InChIKey is QHGRTHQBFHOLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2/c21-17-7-6-16(10-18(17)22)26-12-14(9-20(26)29)24-19(28)8-13-11-23-27(25-13)15-4-2-1-3-5-15/h1-7,10-11,14H,8-9,12H2,(H,24,28).
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide?
N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide has a molecular weight of 413.84 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)-5-oxopyrrolidin-3-yl]-2-(2-phenyltriazol-4-yl)acetamide is sourced from PubChem (CID 138996659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).