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

C24H31F3N6O2 — CID 161477706

IUPAC3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
SMILESCCCC(CC(=O)c1nc(N2CCN(CCOC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H31F3N6O2/c1-2-5-17(14-18-16-28-20-7-4-3-6-19(18)20)15-21(34)22-29-23(31-30-22)33-10-8-32(9-11-33)12-13-35-24(25,26)27/h3-4,6-7,16-17,28H,2,5,8-15H2,1H3,(H,29,30,31)
InChIKeyYKEGEIFWIAYXJD-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.18
Rot. Bonds11

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

3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one (PubChem CID 161477706) has the molecular formula C24H31F3N6O2 and a molecular weight of 492.55 g/mol. Its IUPAC name is 3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]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-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
PubChem CID161477706
Molecular FormulaC24H31F3N6O2
Molecular Weight492.55 g/mol
Exact Mass492.25
IUPAC Name3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one
SMILESCCCC(CC(=O)c1nc(N2CCN(CCOC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C24H31F3N6O2/c1-2-5-17(14-18-16-28-20-7-4-3-6-19(18)20)15-21(34)22-29-23(31-30-22)33-10-8-32(9-11-33)12-13-35-24(25,26)27/h3-4,6-7,16-17,28H,2,5,8-15H2,1H3,(H,29,30,31)
InChIKeyYKEGEIFWIAYXJD-UHFFFAOYSA-N
XLogP4.18
TPSA90.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537367
1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 157050170
1-[3-(4-tert-butylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)-6-methylheptan-1-one
CID 159800652
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]hexan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]hexan-1-one
CID 158667669
N-[1-(1H-indol-3-yl)pentan-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537326
3-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)hexan-2-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537316
3-(1H-indol-3-ylmethyl)-6-methyl-1-[2-(4-propylpiperazin-1-yl)-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[5-(4-propylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-6-methyl-1-[3-(4-propylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 157230105
3-(1H-indol-3-ylmethyl)-1-[5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 158319378
1-[5-(4-ethylpiperazin-1-yl)-1,3,4-thiadiazol-2-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 158616966
3-(1H-indol-3-ylmethyl)-1-[5-[4-methyl-3-(trifluoromethyl)piperazin-1-yl]-1,3,4-thiadiazol-2-yl]hexan-1-one
CID 160997657
1-[2-[4-(2-fluoroethyl)piperazin-1-yl]-1,3-thiazol-5-yl]-3-(1H-indol-3-ylmethyl)heptan-1-one
CID 149114145

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]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-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one (CID 161477706) is 3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]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-(trifluoromethoxy)ethyl]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-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one is CCCC(CC(=O)c1nc(N2CCN(CCOC(F)(F)F)CC2)n[nH]1)Cc1c[nH]c2ccccc12.
What is the InChIKey of 3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one?
The InChIKey is YKEGEIFWIAYXJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O2/c1-2-5-17(14-18-16-28-20-7-4-3-6-19(18)20)15-21(34)22-29-23(31-30-22)33-10-8-32(9-11-33)12-13-35-24(25,26)27/h3-4,6-7,16-17,28H,2,5,8-15H2,1H3,(H,29,30,31).
What are the key properties of 3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one?
3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one has a molecular weight of 492.55 g/mol, XLogP of 4.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-ylmethyl)-1-[3-[4-[2-(trifluoromethoxy)ethyl]piperazin-1-yl]-1H-1,2,4-triazol-5-yl]hexan-1-one is sourced from PubChem (CID 161477706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).