methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate

C25H29F3N4O2S — CID 135153249

IUPACmethyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C25H29F3N4O2S/c1-15(2)13-32(14-16(3)4)21-11-10-17(18-8-6-7-9-19(18)22(33)34-5)12-20(21)29-24-30-23(31-35-24)25(26,27)28/h6-12,15-16H,13-14H2,1-5H3,(H,29,30,31)
InChIKeyFKJKUKAFHAGSIF-UHFFFAOYSA-N
MW506.59 g/mol
LogP6.87
Rot. Bonds9

About methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate

methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate (PubChem CID 135153249) has the molecular formula C25H29F3N4O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate
PubChem CID135153249
Molecular FormulaC25H29F3N4O2S
Molecular Weight506.59 g/mol
Exact Mass506.20
IUPAC Namemethyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C25H29F3N4O2S/c1-15(2)13-32(14-16(3)4)21-11-10-17(18-8-6-7-9-19(18)22(33)34-5)12-20(21)29-24-30-23(31-35-24)25(26,27)28/h6-12,15-16H,13-14H2,1-5H3,(H,29,30,31)
InChIKeyFKJKUKAFHAGSIF-UHFFFAOYSA-N
XLogP6.87
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.59
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate (CID 135153249) is methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(N(CC(C)C)CC(C)C)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
The InChIKey is FKJKUKAFHAGSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O2S/c1-15(2)13-32(14-16(3)4)21-11-10-17(18-8-6-7-9-19(18)22(33)34-5)12-20(21)29-24-30-23(31-35-24)25(26,27)28/h6-12,15-16H,13-14H2,1-5H3,(H,29,30,31).
What are the key properties of methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate has a molecular weight of 506.59 g/mol, XLogP of 6.87, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[bis(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate is sourced from PubChem (CID 135153249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).