(4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid

C26H31F3N5O3S+ — CID 67431195

About (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid

(4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid (PubChem CID 67431195) has the molecular formula C26H31F3N5O3S+ and a molecular weight of 550.63 g/mol. Its IUPAC name is (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid.

Molecular Properties

• Compound Name: (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid
• PubChem CID: 67431195
• Molecular Formula: C26H31F3N5O3S+
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.21
• IUPAC Name: (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CCC[N+](C(=O)O)(C(C)(C)C)CC3)s2)c1
• InChI: InChI=1S/C26H30F3N5O3S/c1-16-12-17(14-18(13-16)32-22-30-9-6-20(33-22)26(27,28)29)19-15-31-21(38-19)25(37)7-5-10-34(11-8-25,23(35)36)24(2,3)4/h6,9,12-15,37H,5,7-8,10-11H2,1-4H3,(H-,30,32,33,35,36)/p+1/t25-,34?/m0/s1
• InChIKey: NZEVNTCCXDPTQT-VOTTXDMFSA-O
• XLogP: 6.34
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid?

The IUPAC name of (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid (CID 67431195) is (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid.

What is the SMILES notation for (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid?

The canonical SMILES for (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@]3(O)CCC[N+](C(=O)O)(C(C)(C)C)CC3)s2)c1.

What is the InChIKey of (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid?

The InChIKey is NZEVNTCCXDPTQT-VOTTXDMFSA-O. The full InChI is InChI=1S/C26H30F3N5O3S/c1-16-12-17(14-18(13-16)32-22-30-9-6-20(33-22)26(27,28)29)19-15-31-21(38-19)25(37)7-5-10-34(11-8-25,23(35)36)24(2,3)4/h6,9,12-15,37H,5,7-8,10-11H2,1-4H3,(H-,30,32,33,35,36)/p+1/t25-,34?/m0/s1.

What are the key properties of (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid?

(4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid has a molecular weight of 550.63 g/mol, XLogP of 6.34, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-1-tert-butyl-4-hydroxy-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]azepan-1-ium-1-carboxylic acid is sourced from PubChem (CID 67431195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).