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

C25H28F3N5O2S — CID 126365195

IUPACN-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C25H28F3N5O2S/c1-5-33-22(21(15(2)3)30-23(35)17-11-9-16(4)10-12-17)31-32-24(33)36-14-20(34)29-19-8-6-7-18(13-19)25(26,27)28/h6-13,15,21H,5,14H2,1-4H3,(H,29,34)(H,30,35)/t21-/m1/s1
InChIKeyYPWMQLBELMORQZ-OAQYLSRUSA-N
MW519.59 g/mol
LogP5.48
Rot. Bonds9

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

N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide (PubChem CID 126365195) has the molecular formula C25H28F3N5O2S and a molecular weight of 519.59 g/mol. Its IUPAC name is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
PubChem CID126365195
Molecular FormulaC25H28F3N5O2S
Molecular Weight519.59 g/mol
Exact Mass519.19
IUPAC NameN-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
SMILESCCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C
InChIInChI=1S/C25H28F3N5O2S/c1-5-33-22(21(15(2)3)30-23(35)17-11-9-16(4)10-12-17)31-32-24(33)36-14-20(34)29-19-8-6-7-18(13-19)25(26,27)28/h6-13,15,21H,5,14H2,1-4H3,(H,29,34)(H,30,35)/t21-/m1/s1
InChIKeyYPWMQLBELMORQZ-OAQYLSRUSA-N
XLogP5.48
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.59
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
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-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 1298680
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
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
3-methyl-N-[(1S)-2-methyl-1-[4-methyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 126361825
N-[(1S)-1-[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide
CID 126144767
3-[[2-[[4-ethyl-5-[(1S)-2-methyl-1-[(3-methylbenzoyl)amino]propyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 124631094
4-methoxy-N-[(1R)-2-methyl-1-[5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-4-prop-2-enyl-1,2,4-triazol-3-yl]propyl]benzamide
CID 124555180
N-[(1S)-1-[5-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-4-ethyl-1,2,4-triazol-3-yl]-2-methylpropyl]-3-methylbenzamide
CID 126063278
3-[[2-[[4-ethyl-5-[(1R)-1-[(4-methylbenzoyl)amino]ethyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 126155220

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The IUPAC name of 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) is N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide.
What is the SMILES notation for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The canonical SMILES for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is CCn1c(SCC(=O)Nc2cccc(C(F)(F)F)c2)nnc1[C@H](NC(=O)c1ccc(C)cc1)C(C)C.
What is the InChIKey of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
The InChIKey is YPWMQLBELMORQZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H28F3N5O2S/c1-5-33-22(21(15(2)3)30-23(35)17-11-9-16(4)10-12-17)31-32-24(33)36-14-20(34)29-19-8-6-7-18(13-19)25(26,27)28/h6-13,15,21H,5,14H2,1-4H3,(H,29,34)(H,30,35)/t21-/m1/s1.
What are the key properties of N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide?
N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide has a molecular weight of 519.59 g/mol, XLogP of 5.48, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-ethyl-5-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,2,4-triazol-3-yl]-2-methylpropyl]-4-methylbenzamide is sourced from PubChem (CID 126365195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).