N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide

C24H27F3N4O — CID 11676638

IUPACN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)19-7-5-8-20(17-19)31-14-12-30(13-15-31)11-4-3-10-28-23(32)22-16-18-6-1-2-9-21(18)29-22/h1-2,5-9,16-17,29H,3-4,10-15H2,(H,28,32)
InChIKeyDMVANBWXLUGNDG-UHFFFAOYSA-N
MW444.50 g/mol
LogP4.52
Rot. Bonds7

About N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide

N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide (PubChem CID 11676638) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
PubChem CID11676638
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC NameN-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2[nH]1
InChIInChI=1S/C24H27F3N4O/c25-24(26,27)19-7-5-8-20(17-19)31-14-12-30(13-15-31)11-4-3-10-28-23(32)22-16-18-6-1-2-9-21(18)29-22/h1-2,5-9,16-17,29H,3-4,10-15H2,(H,28,32)
InChIKeyDMVANBWXLUGNDG-UHFFFAOYSA-N
XLogP4.52
TPSA51.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide (CID 11676638) is N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide is O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
The InChIKey is DMVANBWXLUGNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-24(26,27)19-7-5-8-20(17-19)31-14-12-30(13-15-31)11-4-3-10-28-23(32)22-16-18-6-1-2-9-21(18)29-22/h1-2,5-9,16-17,29H,3-4,10-15H2,(H,28,32).
What are the key properties of N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide?
N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide has a molecular weight of 444.50 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 11676638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).