2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid

C27H29ClF3NO3S — CID 142814669

About 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid (PubChem CID 142814669) has the molecular formula C27H29ClF3NO3S and a molecular weight of 540.05 g/mol. Its IUPAC name is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid
• PubChem CID: 142814669
• Molecular Formula: C27H29ClF3NO3S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.15
• IUPAC Name: 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid
• SMILES: CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)C1=CC=CCS1
• InChI: InChI=1S/C27H29ClF3NO3S/c1-19(24-11-2-3-14-36-24)17-32(18-21-8-5-10-23(26(21)28)27(29,30)31)12-6-13-35-22-9-4-7-20(15-22)16-25(33)34/h2-5,7-11,15,19H,6,12-14,16-18H2,1H3,(H,33,34)
• InChIKey: ZFTKXQWMJIFMJJ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid?

The IUPAC name of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid (CID 142814669) is 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid.

What is the SMILES notation for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid?

The canonical SMILES for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid is CC(CN(CCCOc1cccc(CC(=O)O)c1)Cc1cccc(C(F)(F)F)c1Cl)C1=CC=CCS1.

What is the InChIKey of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid?

The InChIKey is ZFTKXQWMJIFMJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClF3NO3S/c1-19(24-11-2-3-14-36-24)17-32(18-21-8-5-10-23(26(21)28)27(29,30)31)12-6-13-35-22-9-4-7-20(15-22)16-25(33)34/h2-5,7-11,15,19H,6,12-14,16-18H2,1H3,(H,33,34).

What are the key properties of 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid?

2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid has a molecular weight of 540.05 g/mol, XLogP of 7.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(2H-thiopyran-6-yl)propyl]amino]propoxy]phenyl]acetic acid is sourced from PubChem (CID 142814669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).