2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid

C22H21F3N6O3 — CID 146402521

IUPAC2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
SMILESCC(=O)N1CC(CC(=O)O)(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C22H21F3N6O3/c1-14(32)30-11-21(12-30,10-19(33)34)13-31-28-20(27-29-31)17-4-2-3-5-18(17)26-16-8-6-15(7-9-16)22(23,24)25/h2-9,26H,10-13H2,1H3,(H,33,34)
InChIKeyQEUNSYKFUVSNKL-UHFFFAOYSA-N
MW474.44 g/mol
LogP3.43
Rot. Bonds7

About 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid

2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid (PubChem CID 146402521) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
PubChem CID146402521
Molecular FormulaC22H21F3N6O3
Molecular Weight474.44 g/mol
Exact Mass474.16
IUPAC Name2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid
SMILESCC(=O)N1CC(CC(=O)O)(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)C1
InChIInChI=1S/C22H21F3N6O3/c1-14(32)30-11-21(12-30,10-19(33)34)13-31-28-20(27-29-31)17-4-2-3-5-18(17)26-16-8-6-15(7-9-16)22(23,24)25/h2-9,26H,10-13H2,1H3,(H,33,34)
InChIKeyQEUNSYKFUVSNKL-UHFFFAOYSA-N
XLogP3.43
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid (CID 146402521) is 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid is CC(=O)N1CC(CC(=O)O)(Cn2nnc(-c3ccccc3Nc3ccc(C(F)(F)F)cc3)n2)C1.
What is the InChIKey of 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid?
The InChIKey is QEUNSYKFUVSNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-14(32)30-11-21(12-30,10-19(33)34)13-31-28-20(27-29-31)17-4-2-3-5-18(17)26-16-8-6-15(7-9-16)22(23,24)25/h2-9,26H,10-13H2,1H3,(H,33,34).
What are the key properties of 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid?
2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid has a molecular weight of 474.44 g/mol, XLogP of 3.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-acetyl-3-[[5-[2-[4-(trifluoromethyl)anilino]phenyl]tetrazol-2-yl]methyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 146402521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).