3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one

C23H29F3N6O — CID 158616968

IUPAC3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
SMILESCCCC(CC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H29F3N6O/c1-2-5-16(12-17-14-27-19-7-4-3-6-18(17)19)13-20(33)21-28-22(30-29-21)32-10-8-31(9-11-32)15-23(24,25)26/h3-4,6-7,14,16,27H,2,5,8-13,15H2,1H3,(H,28,29,30)
InChIKeyKRQFZOFOWSGRDB-UHFFFAOYSA-N
MW462.52 g/mol
LogP4.20
Rot. Bonds9

About 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one

3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one (PubChem CID 158616968) has the molecular formula C23H29F3N6O and a molecular weight of 462.52 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one.

Molecular Properties

Compound Name3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
PubChem CID158616968
Molecular FormulaC23H29F3N6O
Molecular Weight462.52 g/mol
Exact Mass462.24
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
SMILESCCCC(CC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C23H29F3N6O/c1-2-5-16(12-17-14-27-19-7-4-3-6-18(17)19)13-20(33)21-28-22(30-29-21)32-10-8-31(9-11-32)15-23(24,25)26/h3-4,6-7,14,16,27H,2,5,8-13,15H2,1H3,(H,28,29,30)
InChIKeyKRQFZOFOWSGRDB-UHFFFAOYSA-N
XLogP4.20
TPSA80.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one?
The IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one (CID 158616968) is 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one.
What is the SMILES notation for 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one?
The canonical SMILES for 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one is CCCC(CC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one?
The InChIKey is KRQFZOFOWSGRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O/c1-2-5-16(12-17-14-27-19-7-4-3-6-18(17)19)13-20(33)21-28-22(30-29-21)32-10-8-31(9-11-32)15-23(24,25)26/h3-4,6-7,14,16,27H,2,5,8-13,15H2,1H3,(H,28,29,30).
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one?
3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one has a molecular weight of 462.52 g/mol, XLogP of 4.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one is sourced from PubChem (CID 158616968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).