[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone

C22H21F6NO5S — CID 121318683

IUPAC[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
SMILESCOc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO5S/c1-12(21(23,24)25)34-16-8-9-17(35(3,31)32)19(33-2)18(16)20(30)29-10-14(11-29)13-4-6-15(7-5-13)22(26,27)28/h4-9,12,14H,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJCXDGAMFXUHQBI-LBPRGKRZSA-N
MW525.47 g/mol
LogP4.69
Rot. Bonds6

About [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone

[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone (PubChem CID 121318683) has the molecular formula C22H21F6NO5S and a molecular weight of 525.47 g/mol. Its IUPAC name is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone.

Molecular Properties

Compound Name[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
PubChem CID121318683
Molecular FormulaC22H21F6NO5S
Molecular Weight525.47 g/mol
Exact Mass525.10
IUPAC Name[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone
SMILESCOc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C22H21F6NO5S/c1-12(21(23,24)25)34-16-8-9-17(35(3,31)32)19(33-2)18(16)20(30)29-10-14(11-29)13-4-6-15(7-5-13)22(26,27)28/h4-9,12,14H,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJCXDGAMFXUHQBI-LBPRGKRZSA-N
XLogP4.69
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
The IUPAC name of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone (CID 121318683) is [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone.
What is the SMILES notation for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
The canonical SMILES for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone is COc1c(S(C)(=O)=O)ccc(O[C@@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
The InChIKey is JCXDGAMFXUHQBI-LBPRGKRZSA-N. The full InChI is InChI=1S/C22H21F6NO5S/c1-12(21(23,24)25)34-16-8-9-17(35(3,31)32)19(33-2)18(16)20(30)29-10-14(11-29)13-4-6-15(7-5-13)22(26,27)28/h4-9,12,14H,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone?
[2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone has a molecular weight of 525.47 g/mol, XLogP of 4.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-3-methylsulfonyl-6-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-[3-[4-(trifluoromethyl)phenyl]azetidin-1-yl]methanone is sourced from PubChem (CID 121318683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).