3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one

C28H24F4N4O2 — CID 56602865

IUPAC3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1Cc1ccc(F)cc1
InChIInChI=1S/C28H24F4N4O2/c29-21-5-1-17(2-6-21)13-19-15-27(38-26(19)37)9-11-36(12-10-27)24-8-3-18(16-33-24)25-34-22-7-4-20(28(30,31)32)14-23(22)35-25/h1-8,14,16,19H,9-13,15H2,(H,34,35)
InChIKeyOPQZYSWQCOAEAX-UHFFFAOYSA-N
MW524.52 g/mol
LogP5.93
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one

3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one (PubChem CID 56602865) has the molecular formula C28H24F4N4O2 and a molecular weight of 524.52 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one
PubChem CID56602865
Molecular FormulaC28H24F4N4O2
Molecular Weight524.52 g/mol
Exact Mass524.18
IUPAC Name3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1Cc1ccc(F)cc1
InChIInChI=1S/C28H24F4N4O2/c29-21-5-1-17(2-6-21)13-19-15-27(38-26(19)37)9-11-36(12-10-27)24-8-3-18(16-33-24)25-34-22-7-4-20(28(30,31)32)14-23(22)35-25/h1-8,14,16,19H,9-13,15H2,(H,34,35)
InChIKeyOPQZYSWQCOAEAX-UHFFFAOYSA-N
XLogP5.93
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.52
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one (CID 56602865) is 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one is O=C1OC2(CCN(c3ccc(-c4nc5ccc(C(F)(F)F)cc5[nH]4)cn3)CC2)CC1Cc1ccc(F)cc1.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one?
The InChIKey is OPQZYSWQCOAEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O2/c29-21-5-1-17(2-6-21)13-19-15-27(38-26(19)37)9-11-36(12-10-27)24-8-3-18(16-33-24)25-34-22-7-4-20(28(30,31)32)14-23(22)35-25/h1-8,14,16,19H,9-13,15H2,(H,34,35).
What are the key properties of 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one?
3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one has a molecular weight of 524.52 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-8-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]-1-oxa-8-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 56602865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).