1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide

C18H22F3N7O3 — CID 144992744

IUPAC1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCCCN/C=C(\N)C(=O)NCc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C18H22F3N7O3/c19-18(20,21)31-13-5-3-4-12(8-13)9-25-17(30)14(22)10-24-6-1-2-7-28-11-15(16(23)29)26-27-28/h3-5,8,10-11,24H,1-2,6-7,9,22H2,(H2,23,29)(H,25,30)/b14-10-
InChIKeyDGEUBSGUFBLIKG-UVTDQMKNSA-N
MW441.41 g/mol
LogP0.76
Rot. Bonds11

About 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide

1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide (PubChem CID 144992744) has the molecular formula C18H22F3N7O3 and a molecular weight of 441.41 g/mol. Its IUPAC name is 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide
PubChem CID144992744
Molecular FormulaC18H22F3N7O3
Molecular Weight441.41 g/mol
Exact Mass441.17
IUPAC Name1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide
SMILESNC(=O)c1cn(CCCCN/C=C(\N)C(=O)NCc2cccc(OC(F)(F)F)c2)nn1
InChIInChI=1S/C18H22F3N7O3/c19-18(20,21)31-13-5-3-4-12(8-13)9-25-17(30)14(22)10-24-6-1-2-7-28-11-15(16(23)29)26-27-28/h3-5,8,10-11,24H,1-2,6-7,9,22H2,(H2,23,29)(H,25,30)/b14-10-
InChIKeyDGEUBSGUFBLIKG-UVTDQMKNSA-N
XLogP0.76
TPSA150.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.41
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminobutyl)-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 144992720
1-[4-[4-(hydroxymethyl)triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 154982545
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl benzoate
CID 118627238
1-[4-(6-acetamidopyridazin-3-yl)butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640564
4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl 3-(methoxymethyl)benzoate
CID 131999319
1-[3-fluoro-4-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]-N-methyltriazole-4-carboxamide
CID 118646624
1-[4-[4-[(2-cyclopropylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118646594
1-[4-[2-oxo-4-[[2-[3-(trifluoromethoxy)phenyl]acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118622128
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-[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-[3-fluoro-4-[4-[(6-methyl-3-pyridinyl)methylcarbamoyl]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 118640398
1-(2-aminoethyl)-N-[[3-(difluoromethoxy)phenyl]methyl]triazole-4-carboxamide
CID 70763522

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide?
The IUPAC name of 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide (CID 144992744) is 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide?
The canonical SMILES for 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide is NC(=O)c1cn(CCCCN/C=C(\N)C(=O)NCc2cccc(OC(F)(F)F)c2)nn1.
What is the InChIKey of 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide?
The InChIKey is DGEUBSGUFBLIKG-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H22F3N7O3/c19-18(20,21)31-13-5-3-4-12(8-13)9-25-17(30)14(22)10-24-6-1-2-7-28-11-15(16(23)29)26-27-28/h3-5,8,10-11,24H,1-2,6-7,9,22H2,(H2,23,29)(H,25,30)/b14-10-.
What are the key properties of 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide?
1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide has a molecular weight of 441.41 g/mol, XLogP of 0.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(Z)-2-amino-3-oxo-3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-enyl]amino]butyl]triazole-4-carboxamide is sourced from PubChem (CID 144992744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).