N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

C25H21F2N5O3S — CID 40827421

IUPACN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H21F2N5O3S/c1-35-21-11-5-16(6-12-21)24(34)28-14-22-30-31-25(32(22)20-4-2-3-18(27)13-20)36-15-23(33)29-19-9-7-17(26)8-10-19/h2-13H,14-15H2,1H3,(H,28,34)(H,29,33)
InChIKeyKKTQTZYDBLMKFC-UHFFFAOYSA-N
MW509.54 g/mol
LogP4.21
Rot. Bonds9

About N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (PubChem CID 40827421) has the molecular formula C25H21F2N5O3S and a molecular weight of 509.54 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
PubChem CID40827421
Molecular FormulaC25H21F2N5O3S
Molecular Weight509.54 g/mol
Exact Mass509.13
IUPAC NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2cccc(F)c2)cc1
InChIInChI=1S/C25H21F2N5O3S/c1-35-21-11-5-16(6-12-21)24(34)28-14-22-30-31-25(32(22)20-4-2-3-18(27)13-20)36-15-23(33)29-19-9-7-17(26)8-10-19/h2-13H,14-15H2,1H3,(H,28,34)(H,29,33)
InChIKeyKKTQTZYDBLMKFC-UHFFFAOYSA-N
XLogP4.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.54
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912076
ethyl 4-[[2-[[4-(4-fluorophenyl)-5-[[(4-methoxybenzoyl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911960
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 4150332
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]naphthalene-1-carboxamide
CID 44912292
2-fluoro-N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 40826676
N-[[4-(2,5-dimethylphenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-fluorobenzamide
CID 40998957
4-methoxy-N-[[5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-4-phenyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 2956137
2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide (CID 40827421) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide.
What is the SMILES notation for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2cccc(F)c2)cc1.
What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
The InChIKey is KKTQTZYDBLMKFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N5O3S/c1-35-21-11-5-16(6-12-21)24(34)28-14-22-30-31-25(32(22)20-4-2-3-18(27)13-20)36-15-23(33)29-19-9-7-17(26)8-10-19/h2-13H,14-15H2,1H3,(H,28,34)(H,29,33).
What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide?
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide has a molecular weight of 509.54 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 40827421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).