N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C24H29F3N8O4 — CID 118640551

IUPACN-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCCO3)nn2)nn1
InChIInChI=1S/C24H29F3N8O4/c25-24(26,27)39-18-8-5-6-17(12-18)13-28-22(36)20-15-34(32-30-20)9-2-3-10-35-16-21(31-33-35)23(37)29-14-19-7-1-4-11-38-19/h5-6,8,12,15-16,19H,1-4,7,9-11,13-14H2,(H,28,36)(H,29,37)
InChIKeyYEJISALTRUNAGM-UHFFFAOYSA-N
MW550.54 g/mol
LogP2.48
Rot. Bonds12

About N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640551) has the molecular formula C24H29F3N8O4 and a molecular weight of 550.54 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640551
Molecular FormulaC24H29F3N8O4
Molecular Weight550.54 g/mol
Exact Mass550.23
IUPAC NameN-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCCO3)nn2)nn1
InChIInChI=1S/C24H29F3N8O4/c25-24(26,27)39-18-8-5-6-17(12-18)13-28-22(36)20-15-34(32-30-20)9-2-3-10-35-16-21(31-33-35)23(37)29-14-19-7-1-4-11-38-19/h5-6,8,12,15-16,19H,1-4,7,9-11,13-14H2,(H,28,36)(H,29,37)
InChIKeyYEJISALTRUNAGM-UHFFFAOYSA-N
XLogP2.48
TPSA138.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.54
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]triazole-4-carboxamide
CID 3230999
1-[4-[3-fluoro-2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622468
1-[4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622563
1-[3-(difluoromethoxy)phenyl]-N-[4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 73426213
1-(1-Phenyl-ethyl)-1H-[1,2,3]triazole-4-carboxylic acid (2,3-dihydro-benzo[1,4]dioxin-2-ylmethyl)-amide
CID 644799
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]-4,5-dihydro-1,3-oxazole-4-carboxamide
CID 46885820
1-[2-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622294
1-[3-fluoro-4-[2-oxo-4-[(2-phenylacetyl)amino]pyridin-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622521
1-[4-(difluoromethoxy)phenyl]-N-[2-fluoro-4-[(2S)-morpholin-2-yl]phenyl]triazole-4-carboxamide
CID 71086756
N-[4-[(2S)-morpholin-2-yl]phenyl]-1-[3-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 73426212
1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
CID 73426214
US10344025, Example 332
CID 118627254

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640551) is N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCC3CCCCO3)nn2)nn1.
What is the InChIKey of N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is YEJISALTRUNAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N8O4/c25-24(26,27)39-18-8-5-6-17(12-18)13-28-22(36)20-15-34(32-30-20)9-2-3-10-35-16-21(31-33-35)23(37)29-14-19-7-1-4-11-38-19/h5-6,8,12,15-16,19H,1-4,7,9-11,13-14H2,(H,28,36)(H,29,37).
What are the key properties of N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 550.54 g/mol, XLogP of 2.48, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)-1-[4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).