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

C25H35F3N4O3S — CID 135153252

IUPACethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C25H35F3N4O3S/c1-6-35-21(33)14-24(4,5)17-7-8-20(32(15-16(2)3)18-9-11-34-12-10-18)19(13-17)29-23-30-22(31-36-23)25(26,27)28/h7-8,13,16,18H,6,9-12,14-15H2,1-5H3,(H,29,30,31)
InChIKeyXKHNOVZZDQIXJT-UHFFFAOYSA-N
MW528.64 g/mol
LogP6.17
Rot. Bonds10

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

ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate (PubChem CID 135153252) has the molecular formula C25H35F3N4O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate
PubChem CID135153252
Molecular FormulaC25H35F3N4O3S
Molecular Weight528.64 g/mol
Exact Mass528.24
IUPAC Nameethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C25H35F3N4O3S/c1-6-35-21(33)14-24(4,5)17-7-8-20(32(15-16(2)3)18-9-11-34-12-10-18)19(13-17)29-23-30-22(31-36-23)25(26,27)28/h7-8,13,16,18H,6,9-12,14-15H2,1-5H3,(H,29,30,31)
InChIKeyXKHNOVZZDQIXJT-UHFFFAOYSA-N
XLogP6.17
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.64
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?
The IUPAC name of ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate (CID 135153252) is ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate.
What is the SMILES notation for ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?
The canonical SMILES for ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate is CCOC(=O)CC(C)(C)c1ccc(N(CC(C)C)C2CCOCC2)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?
The InChIKey is XKHNOVZZDQIXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N4O3S/c1-6-35-21(33)14-24(4,5)17-7-8-20(32(15-16(2)3)18-9-11-34-12-10-18)19(13-17)29-23-30-22(31-36-23)25(26,27)28/h7-8,13,16,18H,6,9-12,14-15H2,1-5H3,(H,29,30,31).
What are the key properties of ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate?
ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate has a molecular weight of 528.64 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoate is sourced from PubChem (CID 135153252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).