4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

C30H30F3N5O3S — CID 44912076

IUPAC4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H30F3N5O3S/c1-29(2,3)20-10-8-19(9-11-20)27(40)34-17-25-36-37-28(38(25)23-7-5-6-21(16-23)30(31,32)33)42-18-26(39)35-22-12-14-24(41-4)15-13-22/h5-16H,17-18H2,1-4H3,(H,34,40)(H,35,39)
InChIKeyGULXGOGCAQZJRB-UHFFFAOYSA-N
MW597.66 g/mol
LogP6.25
Rot. Bonds9

About 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide

4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (PubChem CID 44912076) has the molecular formula C30H30F3N5O3S and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
PubChem CID44912076
Molecular FormulaC30H30F3N5O3S
Molecular Weight597.66 g/mol
Exact Mass597.20
IUPAC Name4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
SMILESCOc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C30H30F3N5O3S/c1-29(2,3)20-10-8-19(9-11-20)27(40)34-17-25-36-37-28(38(25)23-7-5-6-21(16-23)30(31,32)33)42-18-26(39)35-22-12-14-24(41-4)15-13-22/h5-16H,17-18H2,1-4H3,(H,34,40)(H,35,39)
InChIKeyGULXGOGCAQZJRB-UHFFFAOYSA-N
XLogP6.25
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.66
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44912050
4-methoxy-N-[[5-[2-oxo-2-(thiophen-2-ylamino)ethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44911971
5-bromo-2-chloro-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913063
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(3-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827421
ethyl 4-[[2-[[5-[[(4-methoxybenzoyl)amino]methyl]-4-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44911893
ethyl 4-[[2-[[5-[[(3,4-dimethoxybenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912786
N-[[5-(2-anilino-2-oxoethyl)sulfanyl-4-(3-chlorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 40827410
ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912711
2-[[5-[(4-methoxyanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 1136030
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 23884458
N-[[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 5048756
4-methoxy-N-[[5-(1-phenylethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44914414

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide (CID 44912076) is 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is COc1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccc(C(C)(C)C)cc3)n2-c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
The InChIKey is GULXGOGCAQZJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O3S/c1-29(2,3)20-10-8-19(9-11-20)27(40)34-17-25-36-37-28(38(25)23-7-5-6-21(16-23)30(31,32)33)42-18-26(39)35-22-12-14-24(41-4)15-13-22/h5-16H,17-18H2,1-4H3,(H,34,40)(H,35,39).
What are the key properties of 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide?
4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide has a molecular weight of 597.66 g/mol, XLogP of 6.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[[5-[2-(4-methoxyanilino)-2-oxoethyl]sulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide is sourced from PubChem (CID 44912076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).