N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide

C21H25F2N7O — CID 121416886

IUPACN-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCN(CC(F)F)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H25F2N7O/c1-4-28(20(31)17-7-5-6-8-18(17)30-24-9-10-25-30)11-12-29(14-19(22)23)21-26-15(2)13-16(3)27-21/h5-10,13,19H,4,11-12,14H2,1-3H3
InChIKeyKHIBBWWVGAIPMT-UHFFFAOYSA-N
MW429.48 g/mol
LogP2.91
Rot. Bonds9

About N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide

N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (PubChem CID 121416886) has the molecular formula C21H25F2N7O and a molecular weight of 429.48 g/mol. Its IUPAC name is N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.

Molecular Properties

Compound NameN-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
PubChem CID121416886
Molecular FormulaC21H25F2N7O
Molecular Weight429.48 g/mol
Exact Mass429.21
IUPAC NameN-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide
SMILESCCN(CCN(CC(F)F)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1
InChIInChI=1S/C21H25F2N7O/c1-4-28(20(31)17-7-5-6-8-18(17)30-24-9-10-25-30)11-12-29(14-19(22)23)21-26-15(2)13-16(3)27-21/h5-10,13,19H,4,11-12,14H2,1-3H3
InChIKeyKHIBBWWVGAIPMT-UHFFFAOYSA-N
XLogP2.91
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The IUPAC name of N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide (CID 121416886) is N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide.
What is the SMILES notation for N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The canonical SMILES for N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is CCN(CCN(CC(F)F)c1nc(C)cc(C)n1)C(=O)c1ccccc1-n1nccn1.
What is the InChIKey of N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
The InChIKey is KHIBBWWVGAIPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N7O/c1-4-28(20(31)17-7-5-6-8-18(17)30-24-9-10-25-30)11-12-29(14-19(22)23)21-26-15(2)13-16(3)27-21/h5-10,13,19H,4,11-12,14H2,1-3H3.
What are the key properties of N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide?
N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide has a molecular weight of 429.48 g/mol, XLogP of 2.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-difluoroethyl-(4,6-dimethylpyrimidin-2-yl)amino]ethyl]-N-ethyl-2-(triazol-2-yl)benzamide is sourced from PubChem (CID 121416886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).