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

C26H29F3N4O3S — CID 135153248

IUPACmethyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C26H29F3N4O3S/c1-16(2)15-33(18-10-12-36-13-11-18)22-9-8-17(19-6-4-5-7-20(19)23(34)35-3)14-21(22)30-25-31-24(32-37-25)26(27,28)29/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,30,31,32)
InChIKeySZVOWMBWJACUQU-UHFFFAOYSA-N
MW534.60 g/mol
LogP6.40
Rot. Bonds8

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

methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate (PubChem CID 135153248) has the molecular formula C26H29F3N4O3S and a molecular weight of 534.60 g/mol. Its IUPAC name is methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate
PubChem CID135153248
Molecular FormulaC26H29F3N4O3S
Molecular Weight534.60 g/mol
Exact Mass534.19
IUPAC Namemethyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate
SMILESCOC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C26H29F3N4O3S/c1-16(2)15-33(18-10-12-36-13-11-18)22-9-8-17(19-6-4-5-7-20(19)23(34)35-3)14-21(22)30-25-31-24(32-37-25)26(27,28)29/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,30,31,32)
InChIKeySZVOWMBWJACUQU-UHFFFAOYSA-N
XLogP6.40
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.60
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
The IUPAC name of methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate (CID 135153248) is methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate.
What is the SMILES notation for methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
The canonical SMILES for methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate is COC(=O)c1ccccc1-c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
The InChIKey is SZVOWMBWJACUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3S/c1-16(2)15-33(18-10-12-36-13-11-18)22-9-8-17(19-6-4-5-7-20(19)23(34)35-3)14-21(22)30-25-31-24(32-37-25)26(27,28)29/h4-9,14,16,18H,10-13,15H2,1-3H3,(H,30,31,32).
What are the key properties of methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate?
methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate has a molecular weight of 534.60 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoate is sourced from PubChem (CID 135153248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).