3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile

C26H28F3N5 — CID 171352730

IUPAC3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4N4CCCC4)CC3)c2c1
InChIInChI=1S/C26H28F3N5/c27-26(28,29)22-5-4-20(25(14-22)34-7-1-2-8-34)17-32-9-11-33(12-10-32)18-21-16-31-24-6-3-19(15-30)13-23(21)24/h3-6,13-14,16,31H,1-2,7-12,17-18H2
InChIKeyQARIQWGFFIJTBA-UHFFFAOYSA-N
MW467.54 g/mol
LogP4.98
Rot. Bonds5

About 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile

3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (PubChem CID 171352730) has the molecular formula C26H28F3N5 and a molecular weight of 467.54 g/mol. Its IUPAC name is 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
PubChem CID171352730
Molecular FormulaC26H28F3N5
Molecular Weight467.54 g/mol
Exact Mass467.23
IUPAC Name3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4N4CCCC4)CC3)c2c1
InChIInChI=1S/C26H28F3N5/c27-26(28,29)22-5-4-20(25(14-22)34-7-1-2-8-34)17-32-9-11-33(12-10-32)18-21-16-31-24-6-3-19(15-30)13-23(21)24/h3-6,13-14,16,31H,1-2,7-12,17-18H2
InChIKeyQARIQWGFFIJTBA-UHFFFAOYSA-N
XLogP4.98
TPSA49.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile (CID 171352730) is 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4N4CCCC4)CC3)c2c1.
What is the InChIKey of 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
The InChIKey is QARIQWGFFIJTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N5/c27-26(28,29)22-5-4-20(25(14-22)34-7-1-2-8-34)17-32-9-11-33(12-10-32)18-21-16-31-24-6-3-19(15-30)13-23(21)24/h3-6,13-14,16,31H,1-2,7-12,17-18H2.
What are the key properties of 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile?
3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile has a molecular weight of 467.54 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[2-pyrrolidin-1-yl-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 171352730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).