3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

C22H23F3N6 — CID 90646599

IUPAC3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4nccc(C(F)(F)F)n4)CC3)c2c1
InChIInChI=1S/C22H23F3N6/c23-22(24,25)20-6-7-27-21(29-20)31-11-9-30(10-12-31)8-2-1-3-17-15-28-19-5-4-16(14-26)13-18(17)19/h4-7,13,15,28H,1-3,8-12H2
InChIKeyAPDZEZNZSICSHL-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.99
Rot. Bonds6

About 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile

3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (PubChem CID 90646599) has the molecular formula C22H23F3N6 and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
PubChem CID90646599
Molecular FormulaC22H23F3N6
Molecular Weight428.46 g/mol
Exact Mass428.19
IUPAC Name3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile
SMILESN#Cc1ccc2[nH]cc(CCCCN3CCN(c4nccc(C(F)(F)F)n4)CC3)c2c1
InChIInChI=1S/C22H23F3N6/c23-22(24,25)20-6-7-27-21(29-20)31-11-9-30(10-12-31)8-2-1-3-17-15-28-19-5-4-16(14-26)13-18(17)19/h4-7,13,15,28H,1-3,8-12H2
InChIKeyAPDZEZNZSICSHL-UHFFFAOYSA-N
XLogP3.99
TPSA71.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The IUPAC name of 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile (CID 90646599) is 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The canonical SMILES for 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is N#Cc1ccc2[nH]cc(CCCCN3CCN(c4nccc(C(F)(F)F)n4)CC3)c2c1.
What is the InChIKey of 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
The InChIKey is APDZEZNZSICSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6/c23-22(24,25)20-6-7-27-21(29-20)31-11-9-30(10-12-31)8-2-1-3-17-15-28-19-5-4-16(14-26)13-18(17)19/h4-7,13,15,28H,1-3,8-12H2.
What are the key properties of 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile?
3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile has a molecular weight of 428.46 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]butyl]-1H-indole-5-carbonitrile is sourced from PubChem (CID 90646599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).