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

C23H31F3N4O2S — CID 126722234

IUPAC3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1)C1CCCCC1
InChIInChI=1S/C23H31F3N4O2S/c1-14(2)13-30(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(31)32)12-18(19)27-22-29-28-21(33-22)23(24,25)26/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyLQOPQAHUFWPGBI-UHFFFAOYSA-N
MW484.59 g/mol
LogP6.67
Rot. Bonds9

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

3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid (PubChem CID 126722234) has the molecular formula C23H31F3N4O2S and a molecular weight of 484.59 g/mol. Its IUPAC name is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
PubChem CID126722234
Molecular FormulaC23H31F3N4O2S
Molecular Weight484.59 g/mol
Exact Mass484.21
IUPAC Name3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1)C1CCCCC1
InChIInChI=1S/C23H31F3N4O2S/c1-14(2)13-30(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(31)32)12-18(19)27-22-29-28-21(33-22)23(24,25)26/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,27,29)(H,31,32)
InChIKeyLQOPQAHUFWPGBI-UHFFFAOYSA-N
XLogP6.67
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.59
LogP ≤ 56.67
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-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid (CID 126722234) is 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid is CC(C)CN(c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1)C1CCCCC1.
What is the InChIKey of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
The InChIKey is LQOPQAHUFWPGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O2S/c1-14(2)13-30(17-7-5-4-6-8-17)19-10-9-16(15(3)11-20(31)32)12-18(19)27-22-29-28-21(33-22)23(24,25)26/h9-10,12,14-15,17H,4-8,11,13H2,1-3H3,(H,27,29)(H,31,32).
What are the key properties of 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid?
3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid has a molecular weight of 484.59 g/mol, XLogP of 6.67, 9 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-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 126722234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).