1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

C29H25F3N2O3 — CID 46089951

IUPAC1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C29H25F3N2O3/c30-29(31,32)22-8-5-19(6-9-22)16-34-17-24(23-3-1-2-4-25(23)34)20-11-13-33(14-12-20)28(35)21-7-10-26-27(15-21)37-18-36-26/h1-10,15,17,20H,11-14,16,18H2
InChIKeyHIUWXDUPRKNOBL-UHFFFAOYSA-N
MW506.52 g/mol
LogP6.46
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (PubChem CID 46089951) has the molecular formula C29H25F3N2O3 and a molecular weight of 506.52 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
PubChem CID46089951
Molecular FormulaC29H25F3N2O3
Molecular Weight506.52 g/mol
Exact Mass506.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone
SMILESO=C(c1ccc2c(c1)OCO2)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1
InChIInChI=1S/C29H25F3N2O3/c30-29(31,32)22-8-5-19(6-9-22)16-34-17-24(23-3-1-2-4-25(23)34)20-11-13-33(14-12-20)28(35)21-7-10-26-27(15-21)37-18-36-26/h1-10,15,17,20H,11-14,16,18H2
InChIKeyHIUWXDUPRKNOBL-UHFFFAOYSA-N
XLogP6.46
TPSA43.70 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.52
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone (CID 46089951) is 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is O=C(c1ccc2c(c1)OCO2)N1CCC(c2cn(Cc3ccc(C(F)(F)F)cc3)c3ccccc23)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
The InChIKey is HIUWXDUPRKNOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3N2O3/c30-29(31,32)22-8-5-19(6-9-22)16-34-17-24(23-3-1-2-4-25(23)34)20-11-13-33(14-12-20)28(35)21-7-10-26-27(15-21)37-18-36-26/h1-10,15,17,20H,11-14,16,18H2.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone has a molecular weight of 506.52 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[1-[[4-(trifluoromethyl)phenyl]methyl]indol-3-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 46089951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).