N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide

C27H26F3N7O4 — CID 118626209

IUPACN-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1[nH]c(=O)ncc1CCCCn1cc(C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C27H26F3N7O4/c28-27(29,30)41-21-11-6-9-19(13-21)14-23(38)33-24-20(16-32-26(40)34-24)10-4-5-12-37-17-22(35-36-37)25(39)31-15-18-7-2-1-3-8-18/h1-3,6-9,11,13,16-17H,4-5,10,12,14-15H2,(H,31,39)(H2,32,33,34,38,40)
InChIKeyZNTAVWNXRXHTMT-UHFFFAOYSA-N
MW569.54 g/mol
LogP3.39
Rot. Bonds12

About N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide

N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide (PubChem CID 118626209) has the molecular formula C27H26F3N7O4 and a molecular weight of 569.54 g/mol. Its IUPAC name is N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide
PubChem CID118626209
Molecular FormulaC27H26F3N7O4
Molecular Weight569.54 g/mol
Exact Mass569.20
IUPAC NameN-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide
SMILESO=C(Cc1cccc(OC(F)(F)F)c1)Nc1[nH]c(=O)ncc1CCCCn1cc(C(=O)NCc2ccccc2)nn1
InChIInChI=1S/C27H26F3N7O4/c28-27(29,30)41-21-11-6-9-19(13-21)14-23(38)33-24-20(16-32-26(40)34-24)10-4-5-12-37-17-22(35-36-37)25(39)31-15-18-7-2-1-3-8-18/h1-3,6-9,11,13,16-17H,4-5,10,12,14-15H2,(H,31,39)(H2,32,33,34,38,40)
InChIKeyZNTAVWNXRXHTMT-UHFFFAOYSA-N
XLogP3.39
TPSA143.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.54
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
N-[(5-methyl-2-pyridinyl)methyl]-1-[4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
CID 139461027
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
5-[4-[4-[[3-(1,1-difluoroethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,3,4-thiadiazole-2-carboxamide
CID 118653268
1-[3-fluoro-4-[4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-(pyridin-2-ylmethyl)triazole-4-carboxamide
CID 118640150
2-[[1-[3,3-difluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-2-oxo-4-pyridinyl]amino]-2-oxoacetic acid
CID 118626149
1-[4-[4-[[5-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646581
1-[2-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646630

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide (CID 118626209) is N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide is O=C(Cc1cccc(OC(F)(F)F)c1)Nc1[nH]c(=O)ncc1CCCCn1cc(C(=O)NCc2ccccc2)nn1.
What is the InChIKey of N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide?
The InChIKey is ZNTAVWNXRXHTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O4/c28-27(29,30)41-21-11-6-9-19(13-21)14-23(38)33-24-20(16-32-26(40)34-24)10-4-5-12-37-17-22(35-36-37)25(39)31-15-18-7-2-1-3-8-18/h1-3,6-9,11,13,16-17H,4-5,10,12,14-15H2,(H,31,39)(H2,32,33,34,38,40).
What are the key properties of N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide?
N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide has a molecular weight of 569.54 g/mol, XLogP of 3.39, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[4-[2-oxo-6-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1H-pyrimidin-5-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118626209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).