1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

C30H25F3N2OS — CID 46089957

IUPAC1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C30H25F3N2OS/c31-30(32,33)23-11-9-20(10-12-23)18-35-19-25(24-6-2-3-7-26(24)35)21-13-15-34(16-14-21)29(36)28-17-22-5-1-4-8-27(22)37-28/h1-12,17,19,21H,13-16,18H2
InChIKeyQABHHXCSHUQSQC-UHFFFAOYSA-N
MW518.60 g/mol
LogP7.94
Rot. Bonds4

About 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (PubChem CID 46089957) has the molecular formula C30H25F3N2OS and a molecular weight of 518.60 g/mol. Its IUPAC name is 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
PubChem CID46089957
Molecular FormulaC30H25F3N2OS
Molecular Weight518.60 g/mol
Exact Mass518.16
IUPAC Name1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1cc2ccccc2s1)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C30H25F3N2OS/c31-30(32,33)23-11-9-20(10-12-23)18-35-19-25(24-6-2-3-7-26(24)35)21-13-15-34(16-14-21)29(36)28-17-22-5-1-4-8-27(22)37-28/h1-12,17,19,21H,13-16,18H2
InChIKeyQABHHXCSHUQSQC-UHFFFAOYSA-N
XLogP7.94
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (CID 46089957) is 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is O=C(c1cc2ccccc2s1)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The InChIKey is QABHHXCSHUQSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N2OS/c31-30(32,33)23-11-9-20(10-12-23)18-35-19-25(24-6-2-3-7-26(24)35)21-13-15-34(16-14-21)29(36)28-17-22-5-1-4-8-27(22)37-28/h1-12,17,19,21H,13-16,18H2.
What are the key properties of 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone has a molecular weight of 518.60 g/mol, XLogP of 7.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46089957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).