2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide

C24H20ClF6N7O3 — CID 155071387

IUPAC2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C24H20ClF6N7O3/c25-15-7-5-14(6-8-15)20-35-37(22(41)36(20)11-18(39)24(29,30)31)12-19-33-13-38(34-19)17-4-2-1-3-16(17)21(40)32-10-9-23(26,27)28/h1-8,13,18,39H,9-12H2,(H,32,40)/t18-/m0/s1
InChIKeyIINVQXMPZDOXDE-SFHVURJKSA-N
MW603.91 g/mol
LogP3.60
Rot. Bonds9

About 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide

2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide (PubChem CID 155071387) has the molecular formula C24H20ClF6N7O3 and a molecular weight of 603.91 g/mol. Its IUPAC name is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide.

Molecular Properties

Compound Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
PubChem CID155071387
Molecular FormulaC24H20ClF6N7O3
Molecular Weight603.91 g/mol
Exact Mass603.12
IUPAC Name2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide
SMILESO=C(NCCC(F)(F)F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1
InChIInChI=1S/C24H20ClF6N7O3/c25-15-7-5-14(6-8-15)20-35-37(22(41)36(20)11-18(39)24(29,30)31)12-19-33-13-38(34-19)17-4-2-1-3-16(17)21(40)32-10-9-23(26,27)28/h1-8,13,18,39H,9-12H2,(H,32,40)/t18-/m0/s1
InChIKeyIINVQXMPZDOXDE-SFHVURJKSA-N
XLogP3.60
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.91
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide with MolForge

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Related Compounds

N-benzyl-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]benzamide
CID 155165665
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-phenylbenzamide
CID 155165794
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(2,3-difluorophenyl)methyl]benzamide
CID 155165817
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-cyclopentylbenzamide
CID 155165774
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-[(3-methyloxetan-3-yl)methyl]benzamide
CID 155071469
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(thiophen-2-ylmethyl)benzamide
CID 155165650
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2-fluorocyclopropyl)benzamide
CID 155165536
N-(4-aminophenyl)-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]benzamide
CID 155165733
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-methylcyclohexyl)benzamide
CID 155165740
5-chloro-2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 155071468
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(2,5-difluorophenyl)benzamide
CID 155165702
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-(3,3,3-trifluoro-2-hydroxypropyl)-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(4-chloro-1H-pyrazol-5-yl)benzamide
CID 155165888

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
The IUPAC name of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide (CID 155071387) is 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide.
What is the SMILES notation for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
The canonical SMILES for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide is O=C(NCCC(F)(F)F)c1ccccc1-n1cnc(Cn2nc(-c3ccc(Cl)cc3)n(C[C@H](O)C(F)(F)F)c2=O)n1.
What is the InChIKey of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
The InChIKey is IINVQXMPZDOXDE-SFHVURJKSA-N. The full InChI is InChI=1S/C24H20ClF6N7O3/c25-15-7-5-14(6-8-15)20-35-37(22(41)36(20)11-18(39)24(29,30)31)12-19-33-13-38(34-19)17-4-2-1-3-16(17)21(40)32-10-9-23(26,27)28/h1-8,13,18,39H,9-12H2,(H,32,40)/t18-/m0/s1.
What are the key properties of 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide?
2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide has a molecular weight of 603.91 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(4-chlorophenyl)-5-oxo-4-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-1,2,4-triazol-1-yl]methyl]-1,2,4-triazol-1-yl]-N-(3,3,3-trifluoropropyl)benzamide is sourced from PubChem (CID 155071387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).