3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid

C23H32F3N3O2S — CID 126722069

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
SMILESCc1nc(C(F)(F)F)sc1Nc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C23H32F3N3O2S/c1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)28-21-16(6)27-22(32-21)23(24,25)26/h7-8,10,13-15,28H,9,11-12H2,1-6H3,(H,30,31)
InChIKeyAEVRMCLYLHGVFK-UHFFFAOYSA-N
MW471.59 g/mol
LogP6.91
Rot. Bonds10

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

3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 126722069) has the molecular formula C23H32F3N3O2S and a molecular weight of 471.59 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
PubChem CID126722069
Molecular FormulaC23H32F3N3O2S
Molecular Weight471.59 g/mol
Exact Mass471.22
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
SMILESCc1nc(C(F)(F)F)sc1Nc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)CC(C)C
InChIInChI=1S/C23H32F3N3O2S/c1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)28-21-16(6)27-22(32-21)23(24,25)26/h7-8,10,13-15,28H,9,11-12H2,1-6H3,(H,30,31)
InChIKeyAEVRMCLYLHGVFK-UHFFFAOYSA-N
XLogP6.91
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.59
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid (CID 126722069) is 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid is Cc1nc(C(F)(F)F)sc1Nc1cc(C(C)CC(=O)O)ccc1N(CC(C)C)CC(C)C.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The InChIKey is AEVRMCLYLHGVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32F3N3O2S/c1-13(2)11-29(12-14(3)4)19-8-7-17(15(5)9-20(30)31)10-18(19)28-21-16(6)27-22(32-21)23(24,25)26/h7-8,10,13-15,28H,9,11-12H2,1-6H3,(H,30,31).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 471.59 g/mol, XLogP of 6.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[bis(2-methylpropyl)amino]-3-[[4-methyl-2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 126722069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).