N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

C22H21F2N5O2 — CID 171144126

IUPACN-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CCCN2C(=O)c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C22H21F2N5O2/c23-18-9-8-16(11-19(18)24)22(31)29-10-4-7-17(29)13-28-14-20(26-27-28)21(30)25-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,14,17H,4,7,10,12-13H2,(H,25,30)
InChIKeyFTKMRNOHTQWROD-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.79
Rot. Bonds6

About N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide

N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 171144126) has the molecular formula C22H21F2N5O2 and a molecular weight of 425.44 g/mol. Its IUPAC name is N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID171144126
Molecular FormulaC22H21F2N5O2
Molecular Weight425.44 g/mol
Exact Mass425.17
IUPAC NameN-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESO=C(NCc1ccccc1)c1cn(CC2CCCN2C(=O)c2ccc(F)c(F)c2)nn1
InChIInChI=1S/C22H21F2N5O2/c23-18-9-8-16(11-19(18)24)22(31)29-10-4-7-17(29)13-28-14-20(26-27-28)21(30)25-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,14,17H,4,7,10,12-13H2,(H,25,30)
InChIKeyFTKMRNOHTQWROD-UHFFFAOYSA-N
XLogP2.79
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-1-[[1-(2-ethoxybenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141330
N-benzyl-1-[[1-(1-ethyl-3-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171141327
N-benzyl-1-[[1-[3-(4-methoxyphenyl)propanoyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144050
N-benzyl-1-[[1-[2-(4-ethoxyphenyl)acetyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144142
N-benzyl-1-[[1-[(3-chlorophenyl)methyl]pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144124
N-benzyl-1-[[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171144048
[2-formyl-4-[2-[[4-(methylcarbamoyl)triazol-1-yl]methyl]pyrrolidine-1-carbonyl]phenyl]boronic acid
CID 166432503
2-[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370456
N-benzyl-1-[[1-(ethylcarbamoyl)-4-fluoropyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148773
N-benzyl-1-[[4-fluoro-1-(3-methylbutanoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide
CID 171148768
N-benzyl-3,4-difluorobenzamide
CID 1294460
N-benzyl-1-(2-(18F)fluoroethyl)triazole-4-carboxamide
CID 59757295

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 171144126) is N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is O=C(NCc1ccccc1)c1cn(CC2CCCN2C(=O)c2ccc(F)c(F)c2)nn1.
What is the InChIKey of N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is FTKMRNOHTQWROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O2/c23-18-9-8-16(11-19(18)24)22(31)29-10-4-7-17(29)13-28-14-20(26-27-28)21(30)25-12-15-5-2-1-3-6-15/h1-3,5-6,8-9,11,14,17H,4,7,10,12-13H2,(H,25,30).
What are the key properties of N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide?
N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 425.44 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[[1-(3,4-difluorobenzoyl)pyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 171144126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).