5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide

C21H18F6N8O2 — CID 162507073

IUPAC5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(=O)/N=C/N(C)C)nn1-c1ncccn1
InChIInChI=1S/C21H18F6N8O2/c1-11(31-17(36)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27)16-32-15(18(37)30-10-34(2)3)33-35(16)19-28-5-4-6-29-19/h4-11H,1-3H3,(H,31,36)/b30-10+
InChIKeyWXIKVLZUDNZFEX-WXMAUWIXSA-N
MW528.42 g/mol
LogP3.32
Rot. Bonds6

About 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide

5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 162507073) has the molecular formula C21H18F6N8O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID162507073
Molecular FormulaC21H18F6N8O2
Molecular Weight528.42 g/mol
Exact Mass528.15
IUPAC Name5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(=O)/N=C/N(C)C)nn1-c1ncccn1
InChIInChI=1S/C21H18F6N8O2/c1-11(31-17(36)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27)16-32-15(18(37)30-10-34(2)3)33-35(16)19-28-5-4-6-29-19/h4-11H,1-3H3,(H,31,36)/b30-10+
InChIKeyWXIKVLZUDNZFEX-WXMAUWIXSA-N
XLogP3.32
TPSA118.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.42
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethane;N-[(1S)-1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 156721596
3-(2-cyanopropan-2-yl)-N-[1-(5-methyl-2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 159807655
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507083
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-methoxy-N-methylpyridine-3-carboxamide
CID 156742124
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-(dimethylamino)-1,2,4-triazol-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 156721444
6-[5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-cyclopropyl-N-methylpyridine-3-carboxamide
CID 155586658
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-[2-(dimethylamino)ethyl]-N-methylpyridine-3-carboxamide
CID 164936087
6-[2-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]imidazo[4,5-b]pyridin-3-yl]-N,N-dimethylpyridine-3-carboxamide
CID 166107265
N-[1-[2-(6-pyridin-2-ylpyrimidin-4-yl)-1,2,4-triazol-3-yl]ethyl]-3,5-bis(trifluoromethyl)benzamide
CID 172562978
3-chloro-N-[1-(2-pyridin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 155434448
6-[5-[(1S)-1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-3-methyl-1,2,4-triazol-1-yl]-N-(2-methoxyethyl)-N-methylpyridine-3-carboxamide
CID 164936041

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide (CID 162507073) is 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide is CC(NC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1nc(C(=O)/N=C/N(C)C)nn1-c1ncccn1.
What is the InChIKey of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is WXIKVLZUDNZFEX-WXMAUWIXSA-N. The full InChI is InChI=1S/C21H18F6N8O2/c1-11(31-17(36)12-7-13(20(22,23)24)9-14(8-12)21(25,26)27)16-32-15(18(37)30-10-34(2)3)33-35(16)19-28-5-4-6-29-19/h4-11H,1-3H3,(H,31,36)/b30-10+.
What are the key properties of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 528.42 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162507073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).