7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid

C22H26F3NO4S — CID 22247005

IUPAC7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid
SMILESCS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO4S/c1-31(29,30)26(15-7-3-2-4-10-21(27)28)16-17-11-13-18(14-12-17)19-8-5-6-9-20(19)22(23,24)25/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3,(H,27,28)
InChIKeyHLODBUXMGNUGOP-UHFFFAOYSA-N
MW457.51 g/mol
LogP5.17
Rot. Bonds11

About 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid

7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid (PubChem CID 22247005) has the molecular formula C22H26F3NO4S and a molecular weight of 457.51 g/mol. Its IUPAC name is 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid.

Molecular Properties

Compound Name7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid
PubChem CID22247005
Molecular FormulaC22H26F3NO4S
Molecular Weight457.51 g/mol
Exact Mass457.15
IUPAC Name7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid
SMILESCS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C22H26F3NO4S/c1-31(29,30)26(15-7-3-2-4-10-21(27)28)16-17-11-13-18(14-12-17)19-8-5-6-9-20(19)22(23,24)25/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3,(H,27,28)
InChIKeyHLODBUXMGNUGOP-UHFFFAOYSA-N
XLogP5.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.51
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid?
The IUPAC name of 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid (CID 22247005) is 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid.
What is the SMILES notation for 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid?
The canonical SMILES for 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid is CS(=O)(=O)N(CCCCCCC(=O)O)Cc1ccc(-c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid?
The InChIKey is HLODBUXMGNUGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3NO4S/c1-31(29,30)26(15-7-3-2-4-10-21(27)28)16-17-11-13-18(14-12-17)19-8-5-6-9-20(19)22(23,24)25/h5-6,8-9,11-14H,2-4,7,10,15-16H2,1H3,(H,27,28).
What are the key properties of 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid?
7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid has a molecular weight of 457.51 g/mol, XLogP of 5.17, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[methylsulfonyl-[[4-[2-(trifluoromethyl)phenyl]phenyl]methyl]amino]heptanoic acid is sourced from PubChem (CID 22247005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).