[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone

C22H24ClF3N2O5S — CID 121318629

IUPAC[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone
SMILESCCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)N2CC(c3ncc(C(F)(F)F)cc3Cl)C2)c1OC
InChIInChI=1S/C22H24ClF3N2O5S/c1-5-34(30,31)17-7-6-16(33-12(2)3)18(20(17)32-4)21(29)28-10-13(11-28)19-15(23)8-14(9-27-19)22(24,25)26/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyJBBADZBQJPJPBY-UHFFFAOYSA-N
MW520.96 g/mol
LogP4.58
Rot. Bonds7

About [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone

[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone (PubChem CID 121318629) has the molecular formula C22H24ClF3N2O5S and a molecular weight of 520.96 g/mol. Its IUPAC name is [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone
PubChem CID121318629
Molecular FormulaC22H24ClF3N2O5S
Molecular Weight520.96 g/mol
Exact Mass520.10
IUPAC Name[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone
SMILESCCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)N2CC(c3ncc(C(F)(F)F)cc3Cl)C2)c1OC
InChIInChI=1S/C22H24ClF3N2O5S/c1-5-34(30,31)17-7-6-16(33-12(2)3)18(20(17)32-4)21(29)28-10-13(11-28)19-15(23)8-14(9-27-19)22(24,25)26/h6-9,12-13H,5,10-11H2,1-4H3
InChIKeyJBBADZBQJPJPBY-UHFFFAOYSA-N
XLogP4.58
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.96
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-methoxy-3-methylsulfonyl-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]methanone
CID 121318423
3-[3-[3-bromo-5-(trifluoromethyl)-2-pyridinyl]azetidine-1-carbonyl]-2-methoxy-4-(1,1,1-trifluoropropan-2-yloxy)benzonitrile
CID 121318391
[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[2-methyl-4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
CID 121318536
[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]methanone
CID 121318502
[3-(2,5-difluorophenyl)azetidin-1-yl]-[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]methanone
CID 121318422
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]cyclobutane-1-carboxylic acid
CID 110208587
ethyl 2-(3-chloro-4-propan-2-yloxyphenyl)-2-fluoropropanoate
CID 105426766
2-chloro-1-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 124704375
(3-bromo-4-methoxyphenyl)-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27826513
3-chloro-2-(4-propan-2-yloxyphenoxy)-5-(trifluoromethyl)pyridine
CID 56627403
tert-butyl (3S)-3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidine-1-carboxylate
CID 86335159
(3,4,5-triethoxyphenyl)-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
CID 122247512

Frequently Asked Questions

What is the IUPAC name of [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone?
The IUPAC name of [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone (CID 121318629) is [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone is CCS(=O)(=O)c1ccc(OC(C)C)c(C(=O)N2CC(c3ncc(C(F)(F)F)cc3Cl)C2)c1OC.
What is the InChIKey of [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone?
The InChIKey is JBBADZBQJPJPBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClF3N2O5S/c1-5-34(30,31)17-7-6-16(33-12(2)3)18(20(17)32-4)21(29)28-10-13(11-28)19-15(23)8-14(9-27-19)22(24,25)26/h6-9,12-13H,5,10-11H2,1-4H3.
What are the key properties of [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone?
[3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone has a molecular weight of 520.96 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]azetidin-1-yl]-(3-ethylsulfonyl-2-methoxy-6-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 121318629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).