1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide

C22H23ClFN5O — CID 45246131

IUPAC1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide
SMILESO=C(NCC(c1ccc(F)cc1)N1CCCC1)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C22H23ClFN5O/c23-19-6-2-1-5-17(19)14-29-15-20(26-27-29)22(30)25-13-21(28-11-3-4-12-28)16-7-9-18(24)10-8-16/h1-2,5-10,15,21H,3-4,11-14H2,(H,25,30)
InChIKeyZQKAJOHWZNHXQM-UHFFFAOYSA-N
MW427.91 g/mol
LogP3.69
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide

1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide (PubChem CID 45246131) has the molecular formula C22H23ClFN5O and a molecular weight of 427.91 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide
PubChem CID45246131
Molecular FormulaC22H23ClFN5O
Molecular Weight427.91 g/mol
Exact Mass427.16
IUPAC Name1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide
SMILESO=C(NCC(c1ccc(F)cc1)N1CCCC1)c1cn(Cc2ccccc2Cl)nn1
InChIInChI=1S/C22H23ClFN5O/c23-19-6-2-1-5-17(19)14-29-15-20(26-27-29)22(30)25-13-21(28-11-3-4-12-28)16-7-9-18(24)10-8-16/h1-2,5-10,15,21H,3-4,11-14H2,(H,25,30)
InChIKeyZQKAJOHWZNHXQM-UHFFFAOYSA-N
XLogP3.69
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-({1-[(4-chlorophenyl)methyl]-1H-pyrazol-4-yl}methyl)azetidin-3-yl]-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
CID 118946416
[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
CID 155540444
[(1R)-2-(4-chlorophenyl)-1-[(1-phenyltriazole-4-carbonyl)amino]ethyl]boronic acid
CID 155552083
1-(2-Fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid [2-(4-ethyl-piperazin-1-yl)-ethyl]-amide
CID 649632
1-Phenethyl-1H-[1,2,3]triazole-4-carboxylic acid 4-(2-oxo-pyrrolidin-1-yl)-benzylamide
CID 650744
N-[2-(dimethylamino)ethyl]-1-[1-(4-fluorophenyl)ethyl]triazole-4-carboxamide
CID 6483908
1-benzyl-N-[(1-benzyltriazol-4-yl)methyl]triazole-4-carboxamide
CID 71661125
N-((1-benzylpiperidin-4-yl)methyl)-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42288352
US10344025, Example 165
CID 118640565
US10344025, Example 107
CID 118640733
1-cyclopropyl-N-{1-[1-(2-fluorophenyl)ethyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219952
1-cyclopropyl-N-{1-[1-(4-fluorophenyl)propyl]azetidin-3-yl}-1H-1,2,3-triazole-4-carboxamide
CID 132219961

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide (CID 45246131) is 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide is O=C(NCC(c1ccc(F)cc1)N1CCCC1)c1cn(Cc2ccccc2Cl)nn1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide?
The InChIKey is ZQKAJOHWZNHXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFN5O/c23-19-6-2-1-5-17(19)14-29-15-20(26-27-29)22(30)25-13-21(28-11-3-4-12-28)16-7-9-18(24)10-8-16/h1-2,5-10,15,21H,3-4,11-14H2,(H,25,30).
What are the key properties of 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide?
1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-N-[2-(4-fluorophenyl)-2-pyrrolidin-1-ylethyl]triazole-4-carboxamide is sourced from PubChem (CID 45246131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).