2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide

C25H26ClFN4O2 — CID 58012088

IUPAC2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NCC1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C25H26ClFN4O2/c26-19-8-6-17(7-9-19)23-29-30(24(33)31(23)21-10-11-21)15-22(32)28-16-25(12-1-2-13-25)18-4-3-5-20(27)14-18/h3-9,14,21H,1-2,10-13,15-16H2,(H,28,32)
InChIKeyVLMFHUHYKZLYMV-UHFFFAOYSA-N
MW468.96 g/mol
LogP4.47
Rot. Bonds7

About 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide

2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide (PubChem CID 58012088) has the molecular formula C25H26ClFN4O2 and a molecular weight of 468.96 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide
PubChem CID58012088
Molecular FormulaC25H26ClFN4O2
Molecular Weight468.96 g/mol
Exact Mass468.17
IUPAC Name2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NCC1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C25H26ClFN4O2/c26-19-8-6-17(7-9-19)23-29-30(24(33)31(23)21-10-11-21)15-22(32)28-16-25(12-1-2-13-25)18-4-3-5-20(27)14-18/h3-9,14,21H,1-2,10-13,15-16H2,(H,28,32)
InChIKeyVLMFHUHYKZLYMV-UHFFFAOYSA-N
XLogP4.47
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.96
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]acetamide
CID 58011772
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(2,5-dichlorophenyl)methyl]acetamide
CID 58011897
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 58012067
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 143582173
N-[[1-(3-fluorophenyl)cyclopentyl]methyl]-2-(4-methyltriazol-1-yl)acetamide
CID 46972124
N-[2-[4-cyclopropyl-3-(4-fluorophenyl)-5-oxo-1,2,4-triazol-1-yl]ethyl]-2,6-difluorobenzamide
CID 121078571
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[2-oxo-2-pyrrolidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 58012017
N-[[1-(3-fluorophenyl)cyclohexyl]methyl]-2-(4-methyl-2-oxo-1,3-thiazol-3-yl)acetamide
CID 47921613
N-[[1-(3-fluorophenyl)cyclopentyl]methyl]-3-(2-oxopiperidin-1-yl)propanamide
CID 91842555
2-[3-(4-chlorophenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-N-[[1-(4-fluorophenyl)cyclopentyl]methyl]acetamide
CID 60515205
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[(1-phenylcyclobutyl)methyl]acetamide
CID 30231157
N-[[1-(3-fluorophenyl)cyclopentyl]methyl]-2-pyridin-4-ylsulfanylacetamide
CID 91797143

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide (CID 58012088) is 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(C2CC2)c1=O)NCC1(c2cccc(F)c2)CCCC1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide?
The InChIKey is VLMFHUHYKZLYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClFN4O2/c26-19-8-6-17(7-9-19)23-29-30(24(33)31(23)21-10-11-21)15-22(32)28-16-25(12-1-2-13-25)18-4-3-5-20(27)14-18/h3-9,14,21H,1-2,10-13,15-16H2,(H,28,32).
What are the key properties of 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide has a molecular weight of 468.96 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-4-cyclopropyl-5-oxo-1,2,4-triazol-1-yl]-N-[[1-(3-fluorophenyl)cyclopentyl]methyl]acetamide is sourced from PubChem (CID 58012088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).