N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide

C21H23F3N6O3 — CID 135218990

IUPACN-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide
SMILESCc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(OC(F)(F)F)c3)CCO2)n1
InChIInChI=1S/C21H23F3N6O3/c1-12-17(29(2)11-25-12)19-26-18(27-28-19)16-10-14(7-8-32-16)30(3)20(31)13-5-4-6-15(9-13)33-21(22,23)24/h4-6,9,11,14,16H,7-8,10H2,1-3H3,(H,26,27,28)/t14-,16+/m1/s1
InChIKeyQNCLPVUZVLXOPW-ZBFHGGJFSA-N
MW464.45 g/mol
LogP3.40
Rot. Bonds5

About N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide

N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide (PubChem CID 135218990) has the molecular formula C21H23F3N6O3 and a molecular weight of 464.45 g/mol. Its IUPAC name is N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide
PubChem CID135218990
Molecular FormulaC21H23F3N6O3
Molecular Weight464.45 g/mol
Exact Mass464.18
IUPAC NameN-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide
SMILESCc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(OC(F)(F)F)c3)CCO2)n1
InChIInChI=1S/C21H23F3N6O3/c1-12-17(29(2)11-25-12)19-26-18(27-28-19)16-10-14(7-8-32-16)30(3)20(31)13-5-4-6-15(9-13)33-21(22,23)24/h4-6,9,11,14,16H,7-8,10H2,1-3H3,(H,26,27,28)/t14-,16+/m1/s1
InChIKeyQNCLPVUZVLXOPW-ZBFHGGJFSA-N
XLogP3.40
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.45
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide?
The IUPAC name of N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide (CID 135218990) is N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide.
What is the SMILES notation for N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide?
The canonical SMILES for N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide is Cc1ncn(C)c1-c1n[nH]c([C@@H]2C[C@H](N(C)C(=O)c3cccc(OC(F)(F)F)c3)CCO2)n1.
What is the InChIKey of N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide?
The InChIKey is QNCLPVUZVLXOPW-ZBFHGGJFSA-N. The full InChI is InChI=1S/C21H23F3N6O3/c1-12-17(29(2)11-25-12)19-26-18(27-28-19)16-10-14(7-8-32-16)30(3)20(31)13-5-4-6-15(9-13)33-21(22,23)24/h4-6,9,11,14,16H,7-8,10H2,1-3H3,(H,26,27,28)/t14-,16+/m1/s1.
What are the key properties of N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide?
N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide has a molecular weight of 464.45 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-[3-(3,5-dimethylimidazol-4-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethoxy)benzamide is sourced from PubChem (CID 135218990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).