1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C17H20FN5O2 — CID 171141526

IUPAC1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCc1ccccc1CC(=O)N1CC(F)CC1Cn1cc(C(N)=O)nn1
InChIInChI=1S/C17H20FN5O2/c1-11-4-2-3-5-12(11)6-16(24)23-8-13(18)7-14(23)9-22-10-15(17(19)25)20-21-22/h2-5,10,13-14H,6-9H2,1H3,(H2,19,25)
InChIKeyRLNFTPRYWAYIMJ-UHFFFAOYSA-N
MW345.38 g/mol
LogP0.87
Rot. Bonds5

About 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide

1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171141526) has the molecular formula C17H20FN5O2 and a molecular weight of 345.38 g/mol. Its IUPAC name is 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171141526
Molecular FormulaC17H20FN5O2
Molecular Weight345.38 g/mol
Exact Mass345.16
IUPAC Name1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCc1ccccc1CC(=O)N1CC(F)CC1Cn1cc(C(N)=O)nn1
InChIInChI=1S/C17H20FN5O2/c1-11-4-2-3-5-12(11)6-16(24)23-8-13(18)7-14(23)9-22-10-15(17(19)25)20-21-22/h2-5,10,13-14H,6-9H2,1H3,(H2,19,25)
InChIKeyRLNFTPRYWAYIMJ-UHFFFAOYSA-N
XLogP0.87
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171141526) is 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is Cc1ccccc1CC(=O)N1CC(F)CC1Cn1cc(C(N)=O)nn1.
What is the InChIKey of 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is RLNFTPRYWAYIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O2/c1-11-4-2-3-5-12(11)6-16(24)23-8-13(18)7-14(23)9-22-10-15(17(19)25)20-21-22/h2-5,10,13-14H,6-9H2,1H3,(H2,19,25).
What are the key properties of 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 345.38 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171141526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).