2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide

C24H19ClF6N6O4 — CID 50996033

IUPAC2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1noc(C(NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H19ClF6N6O4/c1-12-32-21(41-35-12)19(14-3-2-4-15(9-14)23(26,27)28)33-18(39)11-37-22(40)36(10-17(38)24(29,30)31)20(34-37)13-5-7-16(25)8-6-13/h2-9,17,19,38H,10-11H2,1H3,(H,33,39)/t17-,19?/m0/s1
InChIKeyXLAOHLPBLNXNEB-KKFHFHRHSA-N
MW604.90 g/mol
LogP3.90
Rot. Bonds8

About 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 50996033) has the molecular formula C24H19ClF6N6O4 and a molecular weight of 604.90 g/mol. Its IUPAC name is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID50996033
Molecular FormulaC24H19ClF6N6O4
Molecular Weight604.90 g/mol
Exact Mass604.11
IUPAC Name2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCc1noc(C(NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C24H19ClF6N6O4/c1-12-32-21(41-35-12)19(14-3-2-4-15(9-14)23(26,27)28)33-18(39)11-37-22(40)36(10-17(38)24(29,30)31)20(34-37)13-5-7-16(25)8-6-13/h2-9,17,19,38H,10-11H2,1H3,(H,33,39)/t17-,19?/m0/s1
InChIKeyXLAOHLPBLNXNEB-KKFHFHRHSA-N
XLogP3.90
TPSA128.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.90
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide with MolForge

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Related Compounds

2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]-N-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 75598100
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(6-oxo-1H-pyridin-2-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 50996035
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[2-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 59536768
5-(4-chlorophenyl)-2-[(4R)-4-(3-methyl-1,2,4-oxadiazol-5-yl)-2-oxo-4-[3-(trifluoromethyl)phenyl]pentyl]-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-3-one
CID 160752621
N-[2-amino-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]ethyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 173464193
[(2R)-2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl] carbamate
CID 72725085
ethyl N-[2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 59536767
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 121482018
carbonic acid;2-[[2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetyl]amino]-N-cyclopropyl-2-[3-(trifluoromethyl)phenyl]acetamide
CID 121482017
2-[[2-[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]acetyl]amino]-2-[3-(trifluoromethyl)phenyl]propanamide
CID 75244167
N-[1-(3-aminooxiran-2-yl)-1-[3-(trifluoromethyl)phenyl]propyl]-2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]acetamide
CID 162587790
N-[5-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-4-oxo-1-[3-(trifluoromethyl)phenyl]pentyl]methanesulfonamide
CID 159223246

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide (CID 50996033) is 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide is Cc1noc(C(NC(=O)Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is XLAOHLPBLNXNEB-KKFHFHRHSA-N. The full InChI is InChI=1S/C24H19ClF6N6O4/c1-12-32-21(41-35-12)19(14-3-2-4-15(9-14)23(26,27)28)33-18(39)11-37-22(40)36(10-17(38)24(29,30)31)20(34-37)13-5-7-16(25)8-6-13/h2-9,17,19,38H,10-11H2,1H3,(H,33,39)/t17-,19?/m0/s1.
What are the key properties of 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 604.90 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]-N-[(3-methyl-1,2,4-oxadiazol-5-yl)-[3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 50996033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).