2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid

C20H22F3NO4S — CID 22246947

IUPAC2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid
SMILESCS(=O)(=O)N(CCCc1cccc(C(F)(F)F)c1)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C20H22F3NO4S/c1-29(27,28)24(14-17-7-2-6-16(11-17)13-19(25)26)10-4-8-15-5-3-9-18(12-15)20(21,22)23/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3,(H,25,26)
InChIKeyUFWSLNZCZDGWSX-UHFFFAOYSA-N
MW429.46 g/mol
LogP3.73
Rot. Bonds9

About 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid

2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid (PubChem CID 22246947) has the molecular formula C20H22F3NO4S and a molecular weight of 429.46 g/mol. Its IUPAC name is 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid
PubChem CID22246947
Molecular FormulaC20H22F3NO4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Name2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid
SMILESCS(=O)(=O)N(CCCc1cccc(C(F)(F)F)c1)Cc1cccc(CC(=O)O)c1
InChIInChI=1S/C20H22F3NO4S/c1-29(27,28)24(14-17-7-2-6-16(11-17)13-19(25)26)10-4-8-15-5-3-9-18(12-15)20(21,22)23/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3,(H,25,26)
InChIKeyUFWSLNZCZDGWSX-UHFFFAOYSA-N
XLogP3.73
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid (CID 22246947) is 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid is CS(=O)(=O)N(CCCc1cccc(C(F)(F)F)c1)Cc1cccc(CC(=O)O)c1.
What is the InChIKey of 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid?
The InChIKey is UFWSLNZCZDGWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO4S/c1-29(27,28)24(14-17-7-2-6-16(11-17)13-19(25)26)10-4-8-15-5-3-9-18(12-15)20(21,22)23/h2-3,5-7,9,11-12H,4,8,10,13-14H2,1H3,(H,25,26).
What are the key properties of 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid?
2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid has a molecular weight of 429.46 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[methylsulfonyl-[3-[3-(trifluoromethyl)phenyl]propyl]amino]methyl]phenyl]acetic acid is sourced from PubChem (CID 22246947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).