N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide

C17H21FN6O2 — CID 136512167

IUPACN-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
SMILESCN(C)C(=O)Cn1cnc(NC(=O)N2CCCC2c2cccc(F)c2)n1
InChIInChI=1S/C17H21FN6O2/c1-22(2)15(25)10-23-11-19-16(21-23)20-17(26)24-8-4-7-14(24)12-5-3-6-13(18)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,20,21,26)
InChIKeyOAIRRRDVMVUAMV-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.87
Rot. Bonds4

About N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide

N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide (PubChem CID 136512167) has the molecular formula C17H21FN6O2 and a molecular weight of 360.39 g/mol. Its IUPAC name is N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
PubChem CID136512167
Molecular FormulaC17H21FN6O2
Molecular Weight360.39 g/mol
Exact Mass360.17
IUPAC NameN-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
SMILESCN(C)C(=O)Cn1cnc(NC(=O)N2CCCC2c2cccc(F)c2)n1
InChIInChI=1S/C17H21FN6O2/c1-22(2)15(25)10-23-11-19-16(21-23)20-17(26)24-8-4-7-14(24)12-5-3-6-13(18)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,20,21,26)
InChIKeyOAIRRRDVMVUAMV-UHFFFAOYSA-N
XLogP1.87
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-thiophen-2-ylpyrrolidine-1-carboxamide
CID 124608734
(2R)-N-(4-ethoxyphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855796
(2R)-N-(2,4-difluorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51856636
(2R)-N-(2,5-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51855870
N-(2-chlorophenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746949
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549
N-(3,4-dimethylphenyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 50746912
methyl 3-[[(2S)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]thiophene-2-carboxylate
CID 51694845
methyl N-[3-[[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]amino]phenyl]carbamate
CID 87035285
(2S)-N-(1,3-benzodioxol-5-yl)-2-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 51694842
N-cyclopropyl-2-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 97314178
2-[2-(3-fluorophenyl)pyrrolidin-1-yl]-N-(1-methylpyrazol-3-yl)-2-oxoacetamide
CID 71930412

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide (CID 136512167) is N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide is CN(C)C(=O)Cn1cnc(NC(=O)N2CCCC2c2cccc(F)c2)n1.
What is the InChIKey of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
The InChIKey is OAIRRRDVMVUAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN6O2/c1-22(2)15(25)10-23-11-19-16(21-23)20-17(26)24-8-4-7-14(24)12-5-3-6-13(18)9-12/h3,5-6,9,11,14H,4,7-8,10H2,1-2H3,(H,20,21,26).
What are the key properties of N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide?
N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide has a molecular weight of 360.39 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(dimethylamino)-2-oxoethyl]-1,2,4-triazol-3-yl]-2-(3-fluorophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 136512167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).