N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

C20H26F3N5O2 — CID 28731341

IUPACN-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCN(CCCCN1CCOCC1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C20H26F3N5O2/c1-26(7-2-3-8-27-9-11-30-12-10-27)19(29)18-15-28(25-24-18)14-16-5-4-6-17(13-16)20(21,22)23/h4-6,13,15H,2-3,7-12,14H2,1H3
InChIKeyCACDZLORZWAYIN-UHFFFAOYSA-N
MW425.46 g/mol
LogP2.53
Rot. Bonds8

About N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide

N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (PubChem CID 28731341) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
PubChem CID28731341
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC NameN-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
SMILESCN(CCCCN1CCOCC1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1
InChIInChI=1S/C20H26F3N5O2/c1-26(7-2-3-8-27-9-11-30-12-10-27)19(29)18-15-28(25-24-18)14-16-5-4-6-17(13-16)20(21,22)23/h4-6,13,15H,2-3,7-12,14H2,1H3
InChIKeyCACDZLORZWAYIN-UHFFFAOYSA-N
XLogP2.53
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[[(2S)-1,4-dioxan-2-yl]methyl]-N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 25278674
1-[(4-chlorophenyl)methyl]-N-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42160017
N-(2-hydroxyethyl)-N-methyl-1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]triazole-4-carboxamide
CID 42328322
azepan-1-yl-[1-[[3-(trifluoromethyl)phenyl]methyl]triazol-4-yl]methanone
CID 42189413
N-methyl-1-[[(2S)-oxolan-2-yl]methyl]-N-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42195701
N-[2-(3-hydroxypiperidin-1-yl)ethyl]-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 45173316
2-methyl-N-(2-morpholin-4-ylethyl)-5-[1-[[4-(trifluoromethyl)phenyl]methyl]triazol-4-yl]benzamide
CID 155539093
2-morpholin-4-yl-1-[4-[4-[3-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]ethanone
CID 91651791
4-methyl-N-(2-morpholin-4-ylethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]benzamide
CID 42819882
N-(pyridin-2-ylmethyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide
CID 42292618
1-[2-methyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 159563312
3-methyl-N-(2-morpholin-4-ylethyl)-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-2-yl]methyl]butanamide
CID 83280017

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide (CID 28731341) is N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is CN(CCCCN1CCOCC1)C(=O)c1cn(Cc2cccc(C(F)(F)F)c2)nn1.
What is the InChIKey of N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is CACDZLORZWAYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-26(7-2-3-8-27-9-11-30-12-10-27)19(29)18-15-28(25-24-18)14-16-5-4-6-17(13-16)20(21,22)23/h4-6,13,15H,2-3,7-12,14H2,1H3.
What are the key properties of N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide?
N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 425.46 g/mol, XLogP of 2.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-morpholin-4-ylbutyl)-1-[[3-(trifluoromethyl)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 28731341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).