1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone

C23H22F3N5O3 — CID 137006726

IUPAC1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone
SMILESCc1cc(C(=O)Cc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(C(F)(F)F)o1
InChIInChI=1S/C23H22F3N5O3/c1-13-8-16(21(34-13)23(24,25)26)19(32)10-15-11-27-30-20(15)22-28-17-3-2-14(9-18(17)29-22)12-31-4-6-33-7-5-31/h2-3,8-9,11H,4-7,10,12H2,1H3,(H,27,30)(H,28,29)
InChIKeyJEPVJYHFKKAUIO-UHFFFAOYSA-N
MW473.46 g/mol
LogP4.13
Rot. Bonds6

About 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone

1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone (PubChem CID 137006726) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone
PubChem CID137006726
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone
SMILESCc1cc(C(=O)Cc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(C(F)(F)F)o1
InChIInChI=1S/C23H22F3N5O3/c1-13-8-16(21(34-13)23(24,25)26)19(32)10-15-11-27-30-20(15)22-28-17-3-2-14(9-18(17)29-22)12-31-4-6-33-7-5-31/h2-3,8-9,11H,4-7,10,12H2,1H3,(H,27,30)(H,28,29)
InChIKeyJEPVJYHFKKAUIO-UHFFFAOYSA-N
XLogP4.13
TPSA100.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone?
The IUPAC name of 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone (CID 137006726) is 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone?
The canonical SMILES for 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone is Cc1cc(C(=O)Cc2cn[nH]c2-c2nc3ccc(CN4CCOCC4)cc3[nH]2)c(C(F)(F)F)o1.
What is the InChIKey of 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone?
The InChIKey is JEPVJYHFKKAUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N5O3/c1-13-8-16(21(34-13)23(24,25)26)19(32)10-15-11-27-30-20(15)22-28-17-3-2-14(9-18(17)29-22)12-31-4-6-33-7-5-31/h2-3,8-9,11H,4-7,10,12H2,1H3,(H,27,30)(H,28,29).
What are the key properties of 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone?
1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone has a molecular weight of 473.46 g/mol, XLogP of 4.13, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methyl-2-(trifluoromethyl)furan-3-yl]-2-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]ethanone is sourced from PubChem (CID 137006726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).