2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide

C22H21ClF4N4O3 — CID 130349827

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NC(CCO)c1ccccc1F
InChIInChI=1S/C22H21ClF4N4O3/c23-15-7-5-14(6-8-15)20-29-31(21(34)30(20)11-10-22(25,26)27)13-19(33)28-18(9-12-32)16-3-1-2-4-17(16)24/h1-8,18,32H,9-13H2,(H,28,33)
InChIKeyWRJXNCLXMOAGOV-UHFFFAOYSA-N
MW500.88 g/mol
LogP3.70
Rot. Bonds9

About 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide (PubChem CID 130349827) has the molecular formula C22H21ClF4N4O3 and a molecular weight of 500.88 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide
PubChem CID130349827
Molecular FormulaC22H21ClF4N4O3
Molecular Weight500.88 g/mol
Exact Mass500.12
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide
SMILESO=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NC(CCO)c1ccccc1F
InChIInChI=1S/C22H21ClF4N4O3/c23-15-7-5-14(6-8-15)20-29-31(21(34)30(20)11-10-22(25,26)27)13-19(33)28-18(9-12-32)16-3-1-2-4-17(16)24/h1-8,18,32H,9-13H2,(H,28,33)
InChIKeyWRJXNCLXMOAGOV-UHFFFAOYSA-N
XLogP3.70
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.88
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-chlorophenyl)-2-hydroxyethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 91430191
N-[1-(2-chlorophenyl)-2-(methylamino)ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetamide
CID 130349794
[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 87103465
N-[1-(2-chlorophenyl)-3-hydroxypropyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 59536759
[3-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]-3-(2-methoxyphenyl)propyl] carbamate
CID 130349808
[2-(3-chloro-2-fluorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl] carbamate
CID 130349942
[1-(2-chlorophenyl)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]acetyl]amino]ethyl]carbamic acid
CID 118040939
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 130349908
methyl 2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[2-(trifluoromethyl)phenyl]acetate
CID 58011837
2-[3-(4-chlorophenyl)-4-[(2S)-3,3-difluoro-2-hydroxy-3-iodopropyl]-5-oxo-1,2,4-triazol-1-yl]-N-[1-(2,3-dichlorophenyl)-2-hydroxyethyl]acetamide
CID 59536775
2-[3-(4-chlorophenyl)-4-(3,3-difluorobutyl)-5-oxo-1,2,4-triazol-1-yl]acetohydrazide
CID 145075298
N-(1-amino-2-methyl-1-oxopropan-2-yl)-2-(2-chlorophenyl)-5-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-4-oxopentanamide
CID 147608977

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide (CID 130349827) is 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide is O=C(Cn1nc(-c2ccc(Cl)cc2)n(CCC(F)(F)F)c1=O)NC(CCO)c1ccccc1F.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide?
The InChIKey is WRJXNCLXMOAGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O3/c23-15-7-5-14(6-8-15)20-29-31(21(34)30(20)11-10-22(25,26)27)13-19(33)28-18(9-12-32)16-3-1-2-4-17(16)24/h1-8,18,32H,9-13H2,(H,28,33).
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide has a molecular weight of 500.88 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoropropyl)-1,2,4-triazol-1-yl]-N-[1-(2-fluorophenyl)-3-hydroxypropyl]acetamide is sourced from PubChem (CID 130349827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).