(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone

C21H22F3NO5S — CID 11510854

IUPAC(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO5S/c1-13(2)29-19-9-8-17(31(3,27)28)10-18(19)20(26)25-11-16(12-25)30-15-6-4-14(5-7-15)21(22,23)24/h4-10,13,16H,11-12H2,1-3H3
InChIKeyNYULSZPHFDHBTE-UHFFFAOYSA-N
MW457.47 g/mol
LogP3.80
Rot. Bonds6

About (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone

(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (PubChem CID 11510854) has the molecular formula C21H22F3NO5S and a molecular weight of 457.47 g/mol. Its IUPAC name is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
PubChem CID11510854
Molecular FormulaC21H22F3NO5S
Molecular Weight457.47 g/mol
Exact Mass457.12
IUPAC Name(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO5S/c1-13(2)29-19-9-8-17(31(3,27)28)10-18(19)20(26)25-11-16(12-25)30-15-6-4-14(5-7-15)21(22,23)24/h4-10,13,16H,11-12H2,1-3H3
InChIKeyNYULSZPHFDHBTE-UHFFFAOYSA-N
XLogP3.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The IUPAC name of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (CID 11510854) is (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The canonical SMILES for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The InChIKey is NYULSZPHFDHBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO5S/c1-13(2)29-19-9-8-17(31(3,27)28)10-18(19)20(26)25-11-16(12-25)30-15-6-4-14(5-7-15)21(22,23)24/h4-10,13,16H,11-12H2,1-3H3.
What are the key properties of (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
(5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone has a molecular weight of 457.47 g/mol, XLogP of 3.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfonyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 11510854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).