2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

C21H19ClF3N5O2S — CID 126350799

IUPAC2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C21H19ClF3N5O2S/c1-12(26-19(32)15-8-3-4-9-16(15)22)18-28-29-20(30(18)2)33-11-17(31)27-14-7-5-6-13(10-14)21(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,32)(H,27,31)/t12-/m1/s1
InChIKeyJPVXRPKAERNEDZ-GFCCVEGCSA-N
MW497.93 g/mol
LogP4.71
Rot. Bonds7

About 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide

2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 126350799) has the molecular formula C21H19ClF3N5O2S and a molecular weight of 497.93 g/mol. Its IUPAC name is 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID126350799
Molecular FormulaC21H19ClF3N5O2S
Molecular Weight497.93 g/mol
Exact Mass497.09
IUPAC Name2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESC[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C
InChIInChI=1S/C21H19ClF3N5O2S/c1-12(26-19(32)15-8-3-4-9-16(15)22)18-28-29-20(30(18)2)33-11-17(31)27-14-7-5-6-13(10-14)21(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,32)(H,27,31)/t12-/m1/s1
InChIKeyJPVXRPKAERNEDZ-GFCCVEGCSA-N
XLogP4.71
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2196594
3,4-dichloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126360894
propyl 3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126363269
2,4-dichloro-N-[(1S)-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 124559229
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-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126361118
2-chloro-N-[1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5154922
N-[2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 2946306
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1298680
2-chloro-N-[(1S)-1-[5-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126352098
2-chloro-N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126348863
3-[[2-[[5-[(1S)-1-[(2-chlorobenzoyl)amino]ethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126359317

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide (CID 126350799) is 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is C[C@@H](NC(=O)c1ccccc1Cl)c1nnc(SCC(=O)Nc2cccc(C(F)(F)F)c2)n1C.
What is the InChIKey of 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is JPVXRPKAERNEDZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19ClF3N5O2S/c1-12(26-19(32)15-8-3-4-9-16(15)22)18-28-29-20(30(18)2)33-11-17(31)27-14-7-5-6-13(10-14)21(23,24)25/h3-10,12H,11H2,1-2H3,(H,26,32)(H,27,31)/t12-/m1/s1.
What are the key properties of 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide?
2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 497.93 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R)-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 126350799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).