N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide

C20H18FN5O2 — CID 56889995

IUPACN-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(NC1CC(=O)N(Cc2ccc(F)cc2)C1)c1ccccc1-c1ncn[nH]1
InChIInChI=1S/C20H18FN5O2/c21-14-7-5-13(6-8-14)10-26-11-15(9-18(26)27)24-20(28)17-4-2-1-3-16(17)19-22-12-23-25-19/h1-8,12,15H,9-11H2,(H,24,28)(H,22,23,25)
InChIKeyLLAVTZYKXXBHMU-UHFFFAOYSA-N
MW379.40 g/mol
LogP2.14
Rot. Bonds5

About N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide

N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 56889995) has the molecular formula C20H18FN5O2 and a molecular weight of 379.40 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID56889995
Molecular FormulaC20H18FN5O2
Molecular Weight379.40 g/mol
Exact Mass379.14
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide
SMILESO=C(NC1CC(=O)N(Cc2ccc(F)cc2)C1)c1ccccc1-c1ncn[nH]1
InChIInChI=1S/C20H18FN5O2/c21-14-7-5-13(6-8-14)10-26-11-15(9-18(26)27)24-20(28)17-4-2-1-3-16(17)19-22-12-23-25-19/h1-8,12,15H,9-11H2,(H,24,28)(H,22,23,25)
InChIKeyLLAVTZYKXXBHMU-UHFFFAOYSA-N
XLogP2.14
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.40
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide (CID 56889995) is N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide is O=C(NC1CC(=O)N(Cc2ccc(F)cc2)C1)c1ccccc1-c1ncn[nH]1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is LLAVTZYKXXBHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2/c21-14-7-5-13(6-8-14)10-26-11-15(9-18(26)27)24-20(28)17-4-2-1-3-16(17)19-22-12-23-25-19/h1-8,12,15H,9-11H2,(H,24,28)(H,22,23,25).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide?
N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 379.40 g/mol, XLogP of 2.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl]-2-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 56889995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).