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

C21H22F3NO4S — CID 143263010

IUPAC(5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)=O)cc1C(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO4S/c1-13(2)28-19-9-8-17(30(3)27)10-18(19)20(26)25-11-16(12-25)29-15-6-4-14(5-7-15)21(22,23)24/h4-10,13,16H,11-12H2,1-3H3
InChIKeyIIRVKSXHLCLVRS-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.13
Rot. Bonds6

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

(5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (PubChem CID 143263010) has the molecular formula C21H22F3NO4S and a molecular weight of 441.47 g/mol. Its IUPAC name is (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name(5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
PubChem CID143263010
Molecular FormulaC21H22F3NO4S
Molecular Weight441.47 g/mol
Exact Mass441.12
IUPAC Name(5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
SMILESCC(C)Oc1ccc(S(C)=O)cc1C(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C21H22F3NO4S/c1-13(2)28-19-9-8-17(30(3)27)10-18(19)20(26)25-11-16(12-25)29-15-6-4-14(5-7-15)21(22,23)24/h4-10,13,16H,11-12H2,1-3H3
InChIKeyIIRVKSXHLCLVRS-UHFFFAOYSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(4-methoxyphenoxy)azetidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134791197
(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 175135309
[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone
CID 144952208
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
[2-(3,4-difluorophenyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5-yl]-(5-methylsulfinyl-2-propan-2-yloxyphenyl)methanone;ethane
CID 144952207
3-[1-[2-fluoro-4-(trifluoromethyl)phenoxy]ethyl]azetidine-1-carboxylic acid
CID 151058058
(2,4-dimethoxyphenyl)-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122251313
1-[3-fluoro-4-[1-(5-methylsulfonyl-2-propan-2-yloxybenzoyl)pyrrolidin-3-yl]oxyphenyl]ethanone
CID 58673061
[5-methylsulfonyl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[5-(trifluoromethyl)-1,3-dihydroisoindol-2-yl]methanone
CID 11540267
[4-(5-bromo-2-propan-2-yloxybenzoyl)piperazin-1-yl]-(5-bromo-2-propan-2-yloxyphenyl)methanone
CID 17052202
(2R)-N-(1-acetylazetidin-3-yl)-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 99824974
3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile
CID 126698754

Frequently Asked Questions

What is the IUPAC name of (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The IUPAC name of (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone (CID 143263010) is (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone.
What is the SMILES notation for (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The canonical SMILES for (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is CC(C)Oc1ccc(S(C)=O)cc1C(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
The InChIKey is IIRVKSXHLCLVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO4S/c1-13(2)28-19-9-8-17(30(3)27)10-18(19)20(26)25-11-16(12-25)29-15-6-4-14(5-7-15)21(22,23)24/h4-10,13,16H,11-12H2,1-3H3.
What are the key properties of (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone?
(5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone has a molecular weight of 441.47 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methylsulfinyl-2-propan-2-yloxyphenyl)-[3-[4-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone is sourced from PubChem (CID 143263010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).