N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide

C22H23F3N6O2 — CID 135219039

IUPACN-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCO[C@H](c2nc(-c3cnc4n3CCC4)n[nH]2)C1
InChIInChI=1S/C22H23F3N6O2/c1-30(21(32)13-4-2-5-14(10-13)22(23,24)25)15-7-9-33-17(11-15)20-27-19(28-29-20)16-12-26-18-6-3-8-31(16)18/h2,4-5,10,12,15,17H,3,6-9,11H2,1H3,(H,27,28,29)/t15-,17+/m1/s1
InChIKeyGSZZPZUAXZYKHR-WBVHZDCISA-N
MW460.46 g/mol
LogP3.63
Rot. Bonds4

About N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide

N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide (PubChem CID 135219039) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
PubChem CID135219039
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC NameN-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide
SMILESCN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCO[C@H](c2nc(-c3cnc4n3CCC4)n[nH]2)C1
InChIInChI=1S/C22H23F3N6O2/c1-30(21(32)13-4-2-5-14(10-13)22(23,24)25)15-7-9-33-17(11-15)20-27-19(28-29-20)16-12-26-18-6-3-8-31(16)18/h2,4-5,10,12,15,17H,3,6-9,11H2,1H3,(H,27,28,29)/t15-,17+/m1/s1
InChIKeyGSZZPZUAXZYKHR-WBVHZDCISA-N
XLogP3.63
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide (CID 135219039) is N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide is CN(C(=O)c1cccc(C(F)(F)F)c1)[C@@H]1CCO[C@H](c2nc(-c3cnc4n3CCC4)n[nH]2)C1.
What is the InChIKey of N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
The InChIKey is GSZZPZUAXZYKHR-WBVHZDCISA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-30(21(32)13-4-2-5-14(10-13)22(23,24)25)15-7-9-33-17(11-15)20-27-19(28-29-20)16-12-26-18-6-3-8-31(16)18/h2,4-5,10,12,15,17H,3,6-9,11H2,1H3,(H,27,28,29)/t15-,17+/m1/s1.
What are the key properties of N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide?
N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide has a molecular weight of 460.46 g/mol, XLogP of 3.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-2-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)-1H-1,2,4-triazol-5-yl]oxan-4-yl]-N-methyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 135219039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).