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

C21H19F6N7O2 — CID 162507083

IUPAC5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(c1nc(C(=O)N(C)C)nn1-c1ncccn1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N7O2/c1-11(16-30-15(18(36)32(2)3)31-34(16)19-28-6-5-7-29-19)33(4)17(35)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h5-11H,1-4H3
InChIKeyJQQPXSLFRRFDMO-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.63
Rot. Bonds5

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

5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 162507083) has the molecular formula C21H19F6N7O2 and a molecular weight of 515.42 g/mol. Its IUPAC name is 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID162507083
Molecular FormulaC21H19F6N7O2
Molecular Weight515.42 g/mol
Exact Mass515.15
IUPAC Name5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(c1nc(C(=O)N(C)C)nn1-c1ncccn1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C21H19F6N7O2/c1-11(16-30-15(18(36)32(2)3)31-34(16)19-28-6-5-7-29-19)33(4)17(35)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h5-11H,1-4H3
InChIKeyJQQPXSLFRRFDMO-UHFFFAOYSA-N
XLogP3.63
TPSA97.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(5-bromo-1-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 162507044
3-(methanethioylamino)-N-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 156701045
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]amino]ethyl]-N-(dimethylaminomethylidene)-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide
CID 162507073
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-(difluoromethyl)-N-methyl-N-[1-(4-nitro-1-pyrimidin-2-ylpyrazol-5-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 171104223
N-(2-aminoethyl)-3-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 170226932
methyl 5-[1-[3-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxylate
CID 164897237
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-chloro-N-(pyridin-2-ylmethyl)-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 146197535
3-isocyano-N-prop-2-ynyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 140882777
N-(cyclopropylmethyl)-2-methyl-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-6-(trifluoromethyl)pyridine-4-carboxamide
CID 135195110
3-methyl-N-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)benzamide
CID 135195146

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide (CID 162507083) is 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide is CC(c1nc(C(=O)N(C)C)nn1-c1ncccn1)N(C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is JQQPXSLFRRFDMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F6N7O2/c1-11(16-30-15(18(36)32(2)3)31-34(16)19-28-6-5-7-29-19)33(4)17(35)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h5-11H,1-4H3.
What are the key properties of 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide?
5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 515.42 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[3,5-bis(trifluoromethyl)benzoyl]-methylamino]ethyl]-N,N-dimethyl-1-pyrimidin-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 162507083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).