N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C25H23F6N9O3 — CID 118627259

IUPACN-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C25H23F6N9O3/c26-24(27,28)18-8-17(10-32-13-18)12-34-23(42)21-15-40(38-36-21)7-2-1-6-39-14-20(35-37-39)22(41)33-11-16-4-3-5-19(9-16)43-25(29,30)31/h3-5,8-10,13-15H,1-2,6-7,11-12H2,(H,33,41)(H,34,42)
InChIKeyHUXDUGAMAZUXJR-UHFFFAOYSA-N
MW611.51 g/mol
LogP3.52
Rot. Bonds12

About N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118627259) has the molecular formula C25H23F6N9O3 and a molecular weight of 611.51 g/mol. Its IUPAC name is N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118627259
Molecular FormulaC25H23F6N9O3
Molecular Weight611.51 g/mol
Exact Mass611.18
IUPAC NameN-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESO=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C25H23F6N9O3/c26-24(27,28)18-8-17(10-32-13-18)12-34-23(42)21-15-40(38-36-21)7-2-1-6-39-14-20(35-37-39)22(41)33-11-16-4-3-5-19(9-16)43-25(29,30)31/h3-5,8-10,13-15H,1-2,6-7,11-12H2,(H,33,41)(H,34,42)
InChIKeyHUXDUGAMAZUXJR-UHFFFAOYSA-N
XLogP3.52
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.51
LogP ≤ 53.52
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

1-methyl-4-(pyridin-4-ylmethylamino)-N-(4-(trifluoromethoxy)phenyl)-1H-pyrazole-5-carboxamide
CID 44439466
N-[[1-[(3-phenoxyphenyl)methyl]triazol-4-yl]methyl]pyridine-2-carboxamide
CID 44218487
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]-2H-triazole-4-carboxamide
CID 71544130
US10344025, Example 65
CID 118640428
US10344025, Example 169
CID 118640559
1-[4-(difluoromethoxy)phenyl]-N-(4-pyrrolidin-3-ylphenyl)triazole-4-carboxamide
CID 73426214
N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyrazine-2-carboxamide
CID 89463235
US10344025, Example 332
CID 118627254
US10344025, Example 405
CID 118640145
US10344025, Example 406
CID 118640146
US10344025, Example 327
CID 118640150
US10344025, Example 347
CID 118640281

Frequently Asked Questions

What is the IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118627259) is N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is O=C(NCc1cccc(OC(F)(F)F)c1)c1cn(CCCCn2cc(C(=O)NCc3cncc(C(F)(F)F)c3)nn2)nn1.
What is the InChIKey of N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is HUXDUGAMAZUXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F6N9O3/c26-24(27,28)18-8-17(10-32-13-18)12-34-23(42)21-15-40(38-36-21)7-2-1-6-39-14-20(35-37-39)22(41)33-11-16-4-3-5-19(9-16)43-25(29,30)31/h3-5,8-10,13-15H,1-2,6-7,11-12H2,(H,33,41)(H,34,42).
What are the key properties of N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 611.51 g/mol, XLogP of 3.52, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(trifluoromethoxy)phenyl]methyl]-1-[4-[4-[[5-(trifluoromethyl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118627259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).