5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine

C24H28F5N3O3S — CID 51348509

IUPAC5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)c(F)c2)CC1
InChIInChI=1S/C24H28F5N3O3S/c1-36(33,34)32-10-4-17(5-11-32)18-12-20(25)23(21(26)13-18)35-19-6-8-31(9-7-19)15-16-2-3-22(30-14-16)24(27,28)29/h2-3,12-14,17,19H,4-11,15H2,1H3
InChIKeyKDQZKWKCRHXONL-UHFFFAOYSA-N
MW533.56 g/mol
LogP4.56
Rot. Bonds6

About 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine

5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine (PubChem CID 51348509) has the molecular formula C24H28F5N3O3S and a molecular weight of 533.56 g/mol. Its IUPAC name is 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine
PubChem CID51348509
Molecular FormulaC24H28F5N3O3S
Molecular Weight533.56 g/mol
Exact Mass533.18
IUPAC Name5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine
SMILESCS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)c(F)c2)CC1
InChIInChI=1S/C24H28F5N3O3S/c1-36(33,34)32-10-4-17(5-11-32)18-12-20(25)23(21(26)13-18)35-19-6-8-31(9-7-19)15-16-2-3-22(30-14-16)24(27,28)29/h2-3,12-14,17,19H,4-11,15H2,1H3
InChIKeyKDQZKWKCRHXONL-UHFFFAOYSA-N
XLogP4.56
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The IUPAC name of 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine (CID 51348509) is 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine.
What is the SMILES notation for 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The canonical SMILES for 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine is CS(=O)(=O)N1CCC(c2cc(F)c(OC3CCN(Cc4ccc(C(F)(F)F)nc4)CC3)c(F)c2)CC1.
What is the InChIKey of 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine?
The InChIKey is KDQZKWKCRHXONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F5N3O3S/c1-36(33,34)32-10-4-17(5-11-32)18-12-20(25)23(21(26)13-18)35-19-6-8-31(9-7-19)15-16-2-3-22(30-14-16)24(27,28)29/h2-3,12-14,17,19H,4-11,15H2,1H3.
What are the key properties of 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine?
5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine has a molecular weight of 533.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2,6-difluoro-4-(1-methylsulfonylpiperidin-4-yl)phenoxy]piperidin-1-yl]methyl]-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 51348509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).