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

C22H29F3N4O3S — CID 135153181

IUPAC3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCOCC1
InChIInChI=1S/C22H29F3N4O3S/c1-13(2)12-29(16-6-8-32-9-7-16)18-5-4-15(14(3)10-19(30)31)11-17(18)26-21-27-20(28-33-21)22(23,24)25/h4-5,11,13-14,16H,6-10,12H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyJNIGDHFBAOXERQ-UHFFFAOYSA-N
MW486.56 g/mol
LogP5.52
Rot. Bonds9

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

3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 135153181) has the molecular formula C22H29F3N4O3S and a molecular weight of 486.56 g/mol. Its IUPAC name is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
PubChem CID135153181
Molecular FormulaC22H29F3N4O3S
Molecular Weight486.56 g/mol
Exact Mass486.19
IUPAC Name3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCOCC1
InChIInChI=1S/C22H29F3N4O3S/c1-13(2)12-29(16-6-8-32-9-7-16)18-5-4-15(14(3)10-19(30)31)11-17(18)26-21-27-20(28-33-21)22(23,24)25/h4-5,11,13-14,16H,6-10,12H2,1-3H3,(H,30,31)(H,26,27,28)
InChIKeyJNIGDHFBAOXERQ-UHFFFAOYSA-N
XLogP5.52
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.56
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid (CID 135153181) is 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nc(C(F)(F)F)ns1)C1CCOCC1.
What is the InChIKey of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
The InChIKey is JNIGDHFBAOXERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N4O3S/c1-13(2)12-29(16-6-8-32-9-7-16)18-5-4-15(14(3)10-19(30)31)11-17(18)26-21-27-20(28-33-21)22(23,24)25/h4-5,11,13-14,16H,6-10,12H2,1-3H3,(H,30,31)(H,26,27,28).
What are the key properties of 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid?
3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 486.56 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 135153181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).