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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Related Compounds

N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148768
1-[[1-[2-(2-chlorophenyl)acetyl]-4-fluoropyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171145006
1-[[1-(cyclopentylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]-N-propan-2-yltriazole-4-carboxamide
CID 171148762
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295
1-[[4-fluoro-1-(4-methylpentanoyl)pyrrolidin-2-yl]methyl]-N-(2-methoxyethyl)triazole-4-carboxamide
CID 171145004
N-benzyl-1-[[4,4-difluoro-1-[2-(tetrazol-1-yl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144417
N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141327
N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
N-benzyl-1-[[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141330
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144126
1-[[4-fluoro-1-[2-(2-methylphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141526
N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144050

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).