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

C23H25F4NO5S — CID 11511725

IUPAC[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C23H25F4NO5S/c1-14(2)32-20-7-5-17(34(3,30)31)13-18(20)22(29)28-10-8-16(9-11-28)33-21-12-15(23(25,26)27)4-6-19(21)24/h4-7,12-14,16H,8-11H2,1-3H3
InChIKeyYLHYFMURLGMGIB-UHFFFAOYSA-N
MW503.51 g/mol
LogP4.72
Rot. Bonds6

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

[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (PubChem CID 11511725) has the molecular formula C23H25F4NO5S and a molecular weight of 503.51 g/mol. Its IUPAC name is [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
PubChem CID11511725
Molecular FormulaC23H25F4NO5S
Molecular Weight503.51 g/mol
Exact Mass503.14
IUPAC Name[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone
SMILESCC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2F)CC1
InChIInChI=1S/C23H25F4NO5S/c1-14(2)32-20-7-5-17(34(3,30)31)13-18(20)22(29)28-10-8-16(9-11-28)33-21-12-15(23(25,26)27)4-6-19(21)24/h4-7,12-14,16H,8-11H2,1-3H3
InChIKeyYLHYFMURLGMGIB-UHFFFAOYSA-N
XLogP4.72
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.51
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone (CID 11511725) is [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is CC(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2F)CC1.
What is the InChIKey of [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
The InChIKey is YLHYFMURLGMGIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F4NO5S/c1-14(2)32-20-7-5-17(34(3,30)31)13-18(20)22(29)28-10-8-16(9-11-28)33-21-12-15(23(25,26)27)4-6-19(21)24/h4-7,12-14,16H,8-11H2,1-3H3.
What are the key properties of [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone?
[4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone has a molecular weight of 503.51 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-fluoro-5-(trifluoromethyl)phenoxy]piperidin-1-yl]-(5-methylsulfonyl-2-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 11511725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).