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

C22H30F3N3O2S — CID 126727429

IUPAC3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C(F)(F)F)s1
InChIInChI=1S/C22H30F3N3O2S/c1-13(2)11-28(12-14(3)4)18-7-6-16(15(5)8-20(29)30)9-17(18)27-19-10-26-21(31-19)22(23,24)25/h6-7,9-10,13-15,27H,8,11-12H2,1-5H3,(H,29,30)
InChIKeyBMTYAESBKSRPJY-UHFFFAOYSA-N
MW457.56 g/mol
LogP6.60
Rot. Bonds10

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

3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid (PubChem CID 126727429) has the molecular formula C22H30F3N3O2S and a molecular weight of 457.56 g/mol. Its IUPAC name is 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
PubChem CID126727429
Molecular FormulaC22H30F3N3O2S
Molecular Weight457.56 g/mol
Exact Mass457.20
IUPAC Name3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid
SMILESCC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C(F)(F)F)s1
InChIInChI=1S/C22H30F3N3O2S/c1-13(2)11-28(12-14(3)4)18-7-6-16(15(5)8-20(29)30)9-17(18)27-19-10-26-21(31-19)22(23,24)25/h6-7,9-10,13-15,27H,8,11-12H2,1-5H3,(H,29,30)
InChIKeyBMTYAESBKSRPJY-UHFFFAOYSA-N
XLogP6.60
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.56
LogP ≤ 56.60
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-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The IUPAC name of 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid (CID 126727429) is 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid.
What is the SMILES notation for 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The canonical SMILES for 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid is CC(C)CN(CC(C)C)c1ccc(C(C)CC(=O)O)cc1Nc1cnc(C(F)(F)F)s1.
What is the InChIKey of 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
The InChIKey is BMTYAESBKSRPJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O2S/c1-13(2)11-28(12-14(3)4)18-7-6-16(15(5)8-20(29)30)9-17(18)27-19-10-26-21(31-19)22(23,24)25/h6-7,9-10,13-15,27H,8,11-12H2,1-5H3,(H,29,30).
What are the key properties of 3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid?
3-[4-[bis(2-methylpropyl)amino]-3-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid has a molecular weight of 457.56 g/mol, XLogP of 6.60, 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-[[2-(trifluoromethyl)-1,3-thiazol-5-yl]amino]phenyl]butanoic acid is sourced from PubChem (CID 126727429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).