5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole

C27H26F3N3O3S — CID 67615973

IUPAC5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cn2)c1
InChIInChI=1S/C27H26F3N3O3S/c1-37(34,35)24-7-8-25-20(16-24)10-15-33(25)26-9-6-23(17-31-26)36-22-11-13-32(14-12-22)18-19-2-4-21(5-3-19)27(28,29)30/h2-10,15-17,22H,11-14,18H2,1H3
InChIKeyPZAKLUWWLXQMRK-UHFFFAOYSA-N
MW529.58 g/mol
LogP5.49
Rot. Bonds6

About 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole

5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole (PubChem CID 67615973) has the molecular formula C27H26F3N3O3S and a molecular weight of 529.58 g/mol. Its IUPAC name is 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole.

Molecular Properties

Compound Name5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole
PubChem CID67615973
Molecular FormulaC27H26F3N3O3S
Molecular Weight529.58 g/mol
Exact Mass529.16
IUPAC Name5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole
SMILESCS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cn2)c1
InChIInChI=1S/C27H26F3N3O3S/c1-37(34,35)24-7-8-25-20(16-24)10-15-33(25)26-9-6-23(17-31-26)36-22-11-13-32(14-12-22)18-19-2-4-21(5-3-19)27(28,29)30/h2-10,15-17,22H,11-14,18H2,1H3
InChIKeyPZAKLUWWLXQMRK-UHFFFAOYSA-N
XLogP5.49
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.58
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole?
The IUPAC name of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole (CID 67615973) is 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole.
What is the SMILES notation for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole?
The canonical SMILES for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole is CS(=O)(=O)c1ccc2c(ccn2-c2ccc(OC3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)cn2)c1.
What is the InChIKey of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole?
The InChIKey is PZAKLUWWLXQMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N3O3S/c1-37(34,35)24-7-8-25-20(16-24)10-15-33(25)26-9-6-23(17-31-26)36-22-11-13-32(14-12-22)18-19-2-4-21(5-3-19)27(28,29)30/h2-10,15-17,22H,11-14,18H2,1H3.
What are the key properties of 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole?
5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole has a molecular weight of 529.58 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1-[5-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxy-2-pyridinyl]indole is sourced from PubChem (CID 67615973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).