N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide

C18H23FN6O2 — CID 171148773

IUPACN-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCCNC(=O)N1CC(F)CC1Cn1cc(C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C18H23FN6O2/c1-2-20-18(27)25-10-14(19)8-15(25)11-24-12-16(22-23-24)17(26)21-9-13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3,(H,20,27)(H,21,26)
InChIKeyBEVNUHYVGJWZQH-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.35
Rot. Bonds6

About N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171148773) has the molecular formula C18H23FN6O2 and a molecular weight of 374.42 g/mol. Its IUPAC name is N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171148773
Molecular FormulaC18H23FN6O2
Molecular Weight374.42 g/mol
Exact Mass374.19
IUPAC NameN-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCCNC(=O)N1CC(F)CC1Cn1cc(C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C18H23FN6O2/c1-2-20-18(27)25-10-14(19)8-15(25)11-24-12-16(22-23-24)17(26)21-9-13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3,(H,20,27)(H,21,26)
InChIKeyBEVNUHYVGJWZQH-UHFFFAOYSA-N
XLogP1.35
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171148773) is N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide is CCNC(=O)N1CC(F)CC1Cn1cc(C(=O)NCc2ccccc2)nn1.
What is the InChIKey of N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is BEVNUHYVGJWZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN6O2/c1-2-20-18(27)25-10-14(19)8-15(25)11-24-12-16(22-23-24)17(26)21-9-13-6-4-3-5-7-13/h3-7,12,14-15H,2,8-11H2,1H3,(H,20,27)(H,21,26).
What are the key properties of N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 374.42 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171148773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).