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

C23H30F6N4O4S — CID 126722082

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

3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 126722082) has the molecular formula C23H30F6N4O4S and a molecular weight of 572.57 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 126722082
• Molecular Formula: C23H30F6N4O4S
• Molecular Weight: 572.57 g/mol
• Exact Mass: 572.19
• IUPAC Name: 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid
• SMILES: CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O2S.C2HF3O2/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24;3-2(4,5)1(6)7/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30);(H,6,7)
• InChIKey: ZRXFIBYFVSBDLP-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 115.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.57
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid (CID 126722082) is 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1nnc(C(F)(F)F)s1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is ZRXFIBYFVSBDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N4O2S.C2HF3O2/c1-12(2)10-28(11-13(3)4)17-7-6-15(14(5)8-18(29)30)9-16(17)25-20-27-26-19(31-20)21(22,23)24;3-2(4,5)1(6)7/h6-7,9,12-14H,8,10-11H2,1-5H3,(H,25,27)(H,29,30);(H,6,7).

What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid?

3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 572.57 g/mol, XLogP of 6.63, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[bis(2-methylpropyl)amino]-3-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]amino]phenyl]butanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 126722082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).