N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

C23H24F3N5O2S — CID 1021707

IUPACN-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24F3N5O2S/c1-4-31-20(15(3)27-21(33)16-10-8-14(2)9-11-16)29-30-22(31)34-13-19(32)28-18-7-5-6-17(12-18)23(24,25)26/h5-12,15H,4,13H2,1-3H3,(H,27,33)(H,28,32)/t15-/m0/s1
InChIKeyCRUAKSXWIXCRPJ-HNNXBMFYSA-N
MW491.54 g/mol
LogP4.85
Rot. Bonds8

About N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide

N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (PubChem CID 1021707) has the molecular formula C23H24F3N5O2S and a molecular weight of 491.54 g/mol. Its IUPAC name is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
PubChem CID1021707
Molecular FormulaC23H24F3N5O2S
Molecular Weight491.54 g/mol
Exact Mass491.16
IUPAC NameN-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1
InChIInChI=1S/C23H24F3N5O2S/c1-4-31-20(15(3)27-21(33)16-10-8-14(2)9-11-16)29-30-22(31)34-13-19(32)28-18-7-5-6-17(12-18)23(24,25)26/h5-12,15H,4,13H2,1-3H3,(H,27,33)(H,28,32)/t15-/m0/s1
InChIKeyCRUAKSXWIXCRPJ-HNNXBMFYSA-N
XLogP4.85
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1298680
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126365195
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
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220
N-[(1R)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 126138639
N-[(1R)-1-[4-ethyl-5-[2-(3-methylsulfanylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 1289790
N-[1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 2945719
propan-2-yl 3-[[2-[[4-ethyl-5-[(1S)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126129857
3,4-dichloro-N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 126360963
N-[1-[4-ethyl-5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 2942341
N-[(1R)-1-[4-ethyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126155505
N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]ethyl]-3-methylbenzamide
CID 126148936

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The IUPAC name of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide (CID 1021707) is N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](C)NC(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
The InChIKey is CRUAKSXWIXCRPJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F3N5O2S/c1-4-31-20(15(3)27-21(33)16-10-8-14(2)9-11-16)29-30-22(31)34-13-19(32)28-18-7-5-6-17(12-18)23(24,25)26/h5-12,15H,4,13H2,1-3H3,(H,27,33)(H,28,32)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide?
N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide has a molecular weight of 491.54 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide is sourced from PubChem (CID 1021707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).