N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide

C26H20Cl2FN5O2S — CID 4134986

IUPACN-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C26H20Cl2FN5O2S/c27-20-9-8-19(13-21(20)28)34-23(14-30-25(36)17-5-3-6-18(29)12-17)31-32-26(34)37-15-24(35)33-11-10-16-4-1-2-7-22(16)33/h1-9,12-13H,10-11,14-15H2,(H,30,36)
InChIKeyDNEPYIHTPDJKCP-UHFFFAOYSA-N
MW556.45 g/mol
LogP5.32
Rot. Bonds7

About N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide

N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (PubChem CID 4134986) has the molecular formula C26H20Cl2FN5O2S and a molecular weight of 556.45 g/mol. Its IUPAC name is N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
PubChem CID4134986
Molecular FormulaC26H20Cl2FN5O2S
Molecular Weight556.45 g/mol
Exact Mass555.07
IUPAC NameN-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
SMILESO=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)c(Cl)c1)c1cccc(F)c1
InChIInChI=1S/C26H20Cl2FN5O2S/c27-20-9-8-19(13-21(20)28)34-23(14-30-25(36)17-5-3-6-18(29)12-17)31-32-26(34)37-15-24(35)33-11-10-16-4-1-2-7-22(16)33/h1-9,12-13H,10-11,14-15H2,(H,30,36)
InChIKeyDNEPYIHTPDJKCP-UHFFFAOYSA-N
XLogP5.32
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.45
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(3,4-dichlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910705
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826829
N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826786
2,4-dichloro-N-[[4-(3-chlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44910939
5-bromo-2-chloro-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913048
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911203
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-fluorobenzamide
CID 44910758
4-tert-butyl-N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912058
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(2,3-dimethylphenyl)-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40998992
4-tert-butyl-N-[[5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912081
N-[[5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]-2-methoxybenzamide
CID 4114771
N-[[4-(3-chlorophenyl)-5-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-piperidin-1-ylsulfonylbenzamide
CID 43948077

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The IUPAC name of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide (CID 4134986) is N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide.
What is the SMILES notation for N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The canonical SMILES for N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is O=C(NCc1nnc(SCC(=O)N2CCc3ccccc32)n1-c1ccc(Cl)c(Cl)c1)c1cccc(F)c1.
What is the InChIKey of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
The InChIKey is DNEPYIHTPDJKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2FN5O2S/c27-20-9-8-19(13-21(20)28)34-23(14-30-25(36)17-5-3-6-18(29)12-17)31-32-26(34)37-15-24(35)33-11-10-16-4-1-2-7-22(16)33/h1-9,12-13H,10-11,14-15H2,(H,30,36).
What are the key properties of N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide?
N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide has a molecular weight of 556.45 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,4-dichlorophenyl)-5-[2-(2,3-dihydroindol-1-yl)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide is sourced from PubChem (CID 4134986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).