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

C24H33F3N4O2S — CID 135153345

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C24H33F3N4O2S/c1-4-16(13-21(32)33)17-10-11-20(31(14-15(2)3)18-8-6-5-7-9-18)19(12-17)28-23-29-22(30-34-23)24(25,26)27/h10-12,15-16,18H,4-9,13-14H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyAUQICWKTNOGPPU-UHFFFAOYSA-N
MW498.62 g/mol
LogP7.06
Rot. Bonds10

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

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid (PubChem CID 135153345) has the molecular formula C24H33F3N4O2S and a molecular weight of 498.62 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid
PubChem CID135153345
Molecular FormulaC24H33F3N4O2S
Molecular Weight498.62 g/mol
Exact Mass498.23
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid
SMILESCCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(C(F)(F)F)ns2)c1
InChIInChI=1S/C24H33F3N4O2S/c1-4-16(13-21(32)33)17-10-11-20(31(14-15(2)3)18-8-6-5-7-9-18)19(12-17)28-23-29-22(30-34-23)24(25,26)27/h10-12,15-16,18H,4-9,13-14H2,1-3H3,(H,32,33)(H,28,29,30)
InChIKeyAUQICWKTNOGPPU-UHFFFAOYSA-N
XLogP7.06
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.62
LogP ≤ 57.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid (CID 135153345) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid is CCC(CC(=O)O)c1ccc(N(CC(C)C)C2CCCCC2)c(Nc2nc(C(F)(F)F)ns2)c1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
The InChIKey is AUQICWKTNOGPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O2S/c1-4-16(13-21(32)33)17-10-11-20(31(14-15(2)3)18-8-6-5-7-9-18)19(12-17)28-23-29-22(30-34-23)24(25,26)27/h10-12,15-16,18H,4-9,13-14H2,1-3H3,(H,32,33)(H,28,29,30).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid has a molecular weight of 498.62 g/mol, XLogP of 7.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoic acid is sourced from PubChem (CID 135153345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).