3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole

C31H27F3N2O2S — CID 46089924

IUPAC3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C31H27F3N2O2S/c32-31(33,34)26-12-9-22(10-13-26)20-35-21-29(28-7-3-4-8-30(28)35)24-15-17-36(18-16-24)39(37,38)27-14-11-23-5-1-2-6-25(23)19-27/h1-14,19,21,24H,15-18,20H2
InChIKeyAVAVUCDEFKVXKE-UHFFFAOYSA-N
MW548.63 g/mol
LogP7.43
Rot. Bonds5

About 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole

3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole (PubChem CID 46089924) has the molecular formula C31H27F3N2O2S and a molecular weight of 548.63 g/mol. Its IUPAC name is 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole.

Molecular Properties

Compound Name3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
PubChem CID46089924
Molecular FormulaC31H27F3N2O2S
Molecular Weight548.63 g/mol
Exact Mass548.17
IUPAC Name3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole
SMILESO=S(=O)(c1ccc2ccccc2c1)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C31H27F3N2O2S/c32-31(33,34)26-12-9-22(10-13-26)20-35-21-29(28-7-3-4-8-30(28)35)24-15-17-36(18-16-24)39(37,38)27-14-11-23-5-1-2-6-25(23)19-27/h1-14,19,21,24H,15-18,20H2
InChIKeyAVAVUCDEFKVXKE-UHFFFAOYSA-N
XLogP7.43
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The IUPAC name of 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole (CID 46089924) is 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole.
What is the SMILES notation for 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The canonical SMILES for 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole is O=S(=O)(c1ccc2ccccc2c1)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.
What is the InChIKey of 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
The InChIKey is AVAVUCDEFKVXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N2O2S/c32-31(33,34)26-12-9-22(10-13-26)20-35-21-29(28-7-3-4-8-30(28)35)24-15-17-36(18-16-24)39(37,38)27-14-11-23-5-1-2-6-25(23)19-27/h1-14,19,21,24H,15-18,20H2.
What are the key properties of 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole?
3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole has a molecular weight of 548.63 g/mol, XLogP of 7.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-naphthalen-2-ylsulfonylpiperidin-4-yl)-1-[[4-(trifluoromethyl)phenyl]methyl]indole is sourced from PubChem (CID 46089924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).