2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C22H23FN6O4S — CID 41133869

IUPAC2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN6O4S/c1-4-18(21(31)25-14-9-11-15(12-10-14)29(32)33)34-22-27-26-19(28(22)3)13(2)24-20(30)16-7-5-6-8-17(16)23/h5-13,18H,4H2,1-3H3,(H,24,30)(H,25,31)/t13-,18+/m1/s1
InChIKeyLAPRCPLDUYIMGA-ACJLOTCBSA-N
MW486.53 g/mol
LogP3.86
Rot. Bonds9

About 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 41133869) has the molecular formula C22H23FN6O4S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID41133869
Molecular FormulaC22H23FN6O4S
Molecular Weight486.53 g/mol
Exact Mass486.15
IUPAC Name2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCC[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H23FN6O4S/c1-4-18(21(31)25-14-9-11-15(12-10-14)29(32)33)34-22-27-26-19(28(22)3)13(2)24-20(30)16-7-5-6-8-17(16)23/h5-13,18H,4H2,1-3H3,(H,24,30)(H,25,31)/t13-,18+/m1/s1
InChIKeyLAPRCPLDUYIMGA-ACJLOTCBSA-N
XLogP3.86
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide with MolForge

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Related Compounds

2-fluoro-N-[(1R)-1-[4-methyl-5-[(2R)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41133872
(2S)-2-[[5-[2-(2-fluoroanilino)-2-oxoethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)butanamide
CID 41133887
2-fluoro-N-[1-[4-methyl-5-[2-(4-methyl-3-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4208611
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41291142
4-chloro-N-[(1S)-1-[4-methyl-5-[2-(4-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126351067
3-methyl-N-[[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]methyl]benzamide
CID 41133881
N-[1-[5-[2-(4-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 3981221
N-[(1R)-1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-2-fluorobenzamide
CID 124549354
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 40990787
2-fluoro-N-[(1S)-1-[4-methyl-5-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553611
2-methyl-N-[(1R)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553244
2-methyl-N-[(1S)-1-[4-methyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124553243

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 41133869) is 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is CC[C@H](Sc1nnc([C@@H](C)NC(=O)c2ccccc2F)n1C)C(=O)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is LAPRCPLDUYIMGA-ACJLOTCBSA-N. The full InChI is InChI=1S/C22H23FN6O4S/c1-4-18(21(31)25-14-9-11-15(12-10-14)29(32)33)34-22-27-26-19(28(22)3)13(2)24-20(30)16-7-5-6-8-17(16)23/h5-13,18H,4H2,1-3H3,(H,24,30)(H,25,31)/t13-,18+/m1/s1.
What are the key properties of 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 486.53 g/mol, XLogP of 3.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(1R)-1-[4-methyl-5-[(2S)-1-(4-nitroanilino)-1-oxobutan-2-yl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 41133869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).