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

C26H23F2N5O2S — CID 40999019

IUPACN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C26H23F2N5O2S/c1-16-3-4-18(13-17(16)2)25(35)29-14-23-31-32-26(33(23)22-11-7-20(28)8-12-22)36-15-24(34)30-21-9-5-19(27)6-10-21/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyMMTOTNDLGFDBBM-UHFFFAOYSA-N
MW507.57 g/mol
LogP4.82
Rot. Bonds8

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

N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (PubChem CID 40999019) has the molecular formula C26H23F2N5O2S and a molecular weight of 507.57 g/mol. Its IUPAC name is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.

Molecular Properties

Compound NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
PubChem CID40999019
Molecular FormulaC26H23F2N5O2S
Molecular Weight507.57 g/mol
Exact Mass507.15
IUPAC NameN-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
SMILESCc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(F)cc2)cc1C
InChIInChI=1S/C26H23F2N5O2S/c1-16-3-4-18(13-17(16)2)25(35)29-14-23-31-32-26(33(23)22-11-7-20(28)8-12-22)36-15-24(34)30-21-9-5-19(27)6-10-21/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34)
InChIKeyMMTOTNDLGFDBBM-UHFFFAOYSA-N
XLogP4.82
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(4-fluorophenyl)-5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 5156467
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912782
N-[[4-(4-fluorophenyl)-5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3-methylbenzamide
CID 40826812
N-[[4-(4-bromophenyl)-5-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide
CID 44911183
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-(3-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 40998880
4-tert-butyl-N-[[4-(4-fluorophenyl)-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912067
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827421
N-[[4-(4-bromophenyl)-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-butoxybenzamide
CID 44912329
ethyl 4-[[2-[[5-[[[4-(diethylsulfamoyl)benzoyl]amino]methyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 43948304
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3878511

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The IUPAC name of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide (CID 40999019) is N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide.
What is the SMILES notation for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The canonical SMILES for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is Cc1ccc(C(=O)NCc2nnc(SCC(=O)Nc3ccc(F)cc3)n2-c2ccc(F)cc2)cc1C.
What is the InChIKey of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
The InChIKey is MMTOTNDLGFDBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O2S/c1-16-3-4-18(13-17(16)2)25(35)29-14-23-31-32-26(33(23)22-11-7-20(28)8-12-22)36-15-24(34)30-21-9-5-19(27)6-10-21/h3-13H,14-15H2,1-2H3,(H,29,35)(H,30,34).
What are the key properties of N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide?
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide has a molecular weight of 507.57 g/mol, XLogP of 4.82, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-3,4-dimethylbenzamide is sourced from PubChem (CID 40999019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).