5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide

C22H23F3N6O2 — CID 71288686

IUPAC5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide
SMILESCn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)nc(C(F)(F)F)n1C
InChIInChI=1S/C22H23F3N6O2/c1-29-13-15(14-7-4-3-5-8-14)27-16(29)9-10-26-19(32)18-17(20(33)31-11-6-12-31)28-21(30(18)2)22(23,24)25/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,26,32)
InChIKeyFFMQMPHFKCOCMJ-UHFFFAOYSA-N
MW460.46 g/mol
LogP2.66
Rot. Bonds6

About 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide

5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide (PubChem CID 71288686) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide.

Molecular Properties

Compound Name5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide
PubChem CID71288686
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Name5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide
SMILESCn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)nc(C(F)(F)F)n1C
InChIInChI=1S/C22H23F3N6O2/c1-29-13-15(14-7-4-3-5-8-14)27-16(29)9-10-26-19(32)18-17(20(33)31-11-6-12-31)28-21(30(18)2)22(23,24)25/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,26,32)
InChIKeyFFMQMPHFKCOCMJ-UHFFFAOYSA-N
XLogP2.66
TPSA85.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide?
The IUPAC name of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide (CID 71288686) is 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide.
What is the SMILES notation for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide?
The canonical SMILES for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide is Cn1cc(-c2ccccc2)nc1CCNC(=O)c1c(C(=O)N2CCC2)nc(C(F)(F)F)n1C.
What is the InChIKey of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide?
The InChIKey is FFMQMPHFKCOCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-29-13-15(14-7-4-3-5-8-14)27-16(29)9-10-26-19(32)18-17(20(33)31-11-6-12-31)28-21(30(18)2)22(23,24)25/h3-5,7-8,13H,6,9-12H2,1-2H3,(H,26,32).
What are the key properties of 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide?
5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide has a molecular weight of 460.46 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidine-1-carbonyl)-3-methyl-N-[2-(1-methyl-4-phenylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazole-4-carboxamide is sourced from PubChem (CID 71288686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).