4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid

C28H30ClF3N2O5S — CID 161099199

About 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid

4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid (PubChem CID 161099199) has the molecular formula C28H30ClF3N2O5S and a molecular weight of 599.07 g/mol. Its IUPAC name is 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid
• PubChem CID: 161099199
• Molecular Formula: C28H30ClF3N2O5S
• Molecular Weight: 599.07 g/mol
• Exact Mass: 598.15
• IUPAC Name: 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid
• SMILES: CC(C)C[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2Cl)cn1)Nc1ccc(C(=O)CCCS(=O)(=O)O)cc1
• InChI: InChI=1S/C28H30ClF3N2O5S/c1-18(2)14-23(34-22-9-5-19(6-10-22)26(35)4-3-13-40(36,37)38)17-39-27-12-7-20(16-33-27)24-11-8-21(15-25(24)29)28(30,31)32/h5-12,15-16,18,23,34H,3-4,13-14,17H2,1-2H3,(H,36,37,38)/t23-/m0/s1
• InChIKey: UIEYZQWAUBWWAC-QHCPKHFHSA-N
• XLogP: 7.18
• TPSA: 105.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.07
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid (CID 161099199) is 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid is CC(C)C[C@@H](COc1ccc(-c2ccc(C(F)(F)F)cc2Cl)cn1)Nc1ccc(C(=O)CCCS(=O)(=O)O)cc1.

What is the InChIKey of 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid?

The InChIKey is UIEYZQWAUBWWAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30ClF3N2O5S/c1-18(2)14-23(34-22-9-5-19(6-10-22)26(35)4-3-13-40(36,37)38)17-39-27-12-7-20(16-33-27)24-11-8-21(15-25(24)29)28(30,31)32/h5-12,15-16,18,23,34H,3-4,13-14,17H2,1-2H3,(H,36,37,38)/t23-/m0/s1.

What are the key properties of 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid?

4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid has a molecular weight of 599.07 g/mol, XLogP of 7.18, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(2S)-1-[[5-[2-chloro-4-(trifluoromethyl)phenyl]-2-pyridinyl]oxy]-4-methylpentan-2-yl]amino]phenyl]-4-oxobutane-1-sulfonic acid is sourced from PubChem (CID 161099199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).