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

C22H28F3N7O — CID 126537326

IUPACN-[1-(1H-indol-3-yl)pentan-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C22H28F3N7O/c1-2-5-16(12-15-13-26-18-7-4-3-6-17(15)18)27-20(33)19-28-21(30-29-19)32-10-8-31(9-11-32)14-22(23,24)25/h3-4,6-7,13,16,26H,2,5,8-12,14H2,1H3,(H,27,33)(H,28,29,30)
InChIKeySETPGILWLFVWSS-UHFFFAOYSA-N
MW463.51 g/mol
LogP3.11
Rot. Bonds8

About 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

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 (PubChem CID 126537326) has the molecular formula C22H28F3N7O and a molecular weight of 463.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-(1H-indol-3-yl)pentan-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID126537326
Molecular FormulaC22H28F3N7O
Molecular Weight463.51 g/mol
Exact Mass463.23
IUPAC NameN-[1-(1H-indol-3-yl)pentan-2-yl]-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1
InChIInChI=1S/C22H28F3N7O/c1-2-5-16(12-15-13-26-18-7-4-3-6-17(15)18)27-20(33)19-28-21(30-29-19)32-10-8-31(9-11-32)14-22(23,24)25/h3-4,6-7,13,16,26H,2,5,8-12,14H2,1H3,(H,27,33)(H,28,29,30)
InChIKeySETPGILWLFVWSS-UHFFFAOYSA-N
XLogP3.11
TPSA92.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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)-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
N-[1-(1H-indol-3-yl)hexan-2-yl]-3-[(3R,5R)-3,4,5-trimethylpiperazin-1-yl]-1H-1,2,4-triazole-5-carboxamide
CID 126537468
N-[1-(1H-indol-3-yl)hexan-2-yl]-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-thiazole-5-carboxamide
CID 126509183
5-(4-ethylpiperazin-1-yl)-N-[1-(1H-indol-3-yl)hexan-2-yl]-1,3,4-thiadiazole-2-carboxamide;N-[1-(1H-indol-3-yl)hexan-2-yl]-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3,4-thiadiazole-2-carboxamide;3-(1H-indol-3-ylmethyl)-1-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1,3-oxazol-5-yl]heptan-1-one;3-(1H-indol-3-ylmethyl)-1-[3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-1H-1,2,4-triazol-5-yl]heptan-1-one
CID 159538877
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
5-[4-(2-fluoroethyl)piperazin-1-yl]-N-[1-(1H-indol-3-yl)pentan-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 126536774
1-[3-(3,4-dimethylpiperazin-1-yl)-1H-1,2,4-triazol-5-yl]-3-(1H-indol-3-ylmethyl)hexan-1-one
CID 157050170
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
[2-[1-(1H-indol-3-yl)hexan-2-ylamino]-2-oxoethanimidoyl] 4-(2,2,2-trifluoroethyl)piperazine-1-carboximidothioate
CID 126537303
2-(4-methylpiperazin-1-yl)-N-[6,6,6-trifluoro-1-(1H-indol-3-yl)hexan-2-yl]-1,3-thiazole-5-carboxamide
CID 118286148

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCC(Cc1c[nH]c2ccccc12)NC(=O)c1nc(N2CCN(CC(F)(F)F)CC2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is SETPGILWLFVWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N7O/c1-2-5-16(12-15-13-26-18-7-4-3-6-17(15)18)27-20(33)19-28-21(30-29-19)32-10-8-31(9-11-32)14-22(23,24)25/h3-4,6-7,13,16,26H,2,5,8-12,14H2,1H3,(H,27,33)(H,28,29,30).
What are the key properties of 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?
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 has a molecular weight of 463.51 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126537326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).