[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone

C20H24ClFN4O — CID 45178291

IUPAC[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCC(C2CCCCC2)C1
InChIInChI=1S/C20H24ClFN4O/c21-18-10-17(22)7-6-16(18)12-26-13-19(23-24-26)20(27)25-9-8-15(11-25)14-4-2-1-3-5-14/h6-7,10,13-15H,1-5,8-9,11-12H2
InChIKeyHJLHKCHARFVSHU-UHFFFAOYSA-N
MW390.89 g/mol
LogP4.16
Rot. Bonds4

About [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone

[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone (PubChem CID 45178291) has the molecular formula C20H24ClFN4O and a molecular weight of 390.89 g/mol. Its IUPAC name is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone
PubChem CID45178291
Molecular FormulaC20H24ClFN4O
Molecular Weight390.89 g/mol
Exact Mass390.16
IUPAC Name[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone
SMILESO=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCC(C2CCCCC2)C1
InChIInChI=1S/C20H24ClFN4O/c21-18-10-17(22)7-6-16(18)12-26-13-19(23-24-26)20(27)25-9-8-15(11-25)14-4-2-1-3-5-14/h6-7,10,13-15H,1-5,8-9,11-12H2
InChIKeyHJLHKCHARFVSHU-UHFFFAOYSA-N
XLogP4.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.89
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-[(1-benzyltriazole-4-carbonyl)amino]-2-(4-chlorophenyl)ethyl]boronic acid
CID 155540444
N-((1-benzylpiperidin-4-yl)methyl)-1-(2-chlorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
CID 42288352
N-{1-[1-(2-chloro-4-fluorophenyl)ethyl]azetidin-3-yl}-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
CID 132219974
1-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]-N-(2-hydroxyethyl)-N-methyltriazole-4-carboxamide
CID 42357811
1-(2-Chloro-6-fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid (3-methoxy-propyl)-amide
CID 644426
1-(2-Chloro-6-fluoro-benzyl)-1H-[1,2,3]triazole-4-carboxylic acid (2-methoxy-ethyl)-amide
CID 3230989
[1-[1-(2-Phenylpropyl)piperidin-4-yl]triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 45488294
N-(4-fluorobenzyl)-N-methyl-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide
CID 56913460
N-{1-[1-(3-chloro-5-fluorophenyl)ethyl]azetidin-3-yl}-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
CID 132219978
N-(1-{1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl}azetidin-3-yl)-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
CID 132227099
N-{1-[1-(2-chlorophenyl)ethyl]azetidin-3-yl}-1-cyclopropyl-1H-1,2,3-triazole-4-carboxamide
CID 132220089
1-(4-chlorobenzyl)-4-(2-isoxazolidinylcarbonyl)-1H-1,2,3-triazole
CID 25379234

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone?
The IUPAC name of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone (CID 45178291) is [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone.
What is the SMILES notation for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone?
The canonical SMILES for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone is O=C(c1cn(Cc2ccc(F)cc2Cl)nn1)N1CCC(C2CCCCC2)C1.
What is the InChIKey of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone?
The InChIKey is HJLHKCHARFVSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O/c21-18-10-17(22)7-6-16(18)12-26-13-19(23-24-26)20(27)25-9-8-15(11-25)14-4-2-1-3-5-14/h6-7,10,13-15H,1-5,8-9,11-12H2.
What are the key properties of [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone?
[1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone has a molecular weight of 390.89 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-4-fluorophenyl)methyl]triazol-4-yl]-(3-cyclohexylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 45178291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).