8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

C36H39F7N6O5 — CID 171924651

IUPAC8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccc(NCc4ccccc4)nc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C32H37FN6O.2C2HF3O2/c33-26-10-7-13-28(20-26)39-31(40)37-30(36-27-11-5-2-6-12-27)32(39)16-18-38(19-17-32)23-25-14-15-29(35-22-25)34-21-24-8-3-1-4-9-24;2*3-2(4,5)1(6)7/h1,3-4,7-10,13-15,20,22,27H,2,5-6,11-12,16-19,21,23H2,(H,34,35)(H,36,37,40);2*(H,6,7)
InChIKeyLGYWTSBBMPRAJL-UHFFFAOYSA-N
MW768.73 g/mol
LogP7.39
Rot. Bonds7

About 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)

8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 171924651) has the molecular formula C36H39F7N6O5 and a molecular weight of 768.73 g/mol. Its IUPAC name is 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID171924651
Molecular FormulaC36H39F7N6O5
Molecular Weight768.73 g/mol
Exact Mass768.29
IUPAC Name8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccc(NCc4ccccc4)nc3)CC2)N1c1cccc(F)c1
InChIInChI=1S/C32H37FN6O.2C2HF3O2/c33-26-10-7-13-28(20-26)39-31(40)37-30(36-27-11-5-2-6-12-27)32(39)16-18-38(19-17-32)23-25-14-15-29(35-22-25)34-21-24-8-3-1-4-9-24;2*3-2(4,5)1(6)7/h1,3-4,7-10,13-15,20,22,27H,2,5-6,11-12,16-19,21,23H2,(H,34,35)(H,36,37,40);2*(H,6,7)
InChIKeyLGYWTSBBMPRAJL-UHFFFAOYSA-N
XLogP7.39
TPSA147.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.73
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) (CID 171924651) is 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C1N/C(=N\C2CCCCC2)C2(CCN(Cc3ccc(NCc4ccccc4)nc3)CC2)N1c1cccc(F)c1.
What is the InChIKey of 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is LGYWTSBBMPRAJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37FN6O.2C2HF3O2/c33-26-10-7-13-28(20-26)39-31(40)37-30(36-27-11-5-2-6-12-27)32(39)16-18-38(19-17-32)23-25-14-15-29(35-22-25)34-21-24-8-3-1-4-9-24;2*3-2(4,5)1(6)7/h1,3-4,7-10,13-15,20,22,27H,2,5-6,11-12,16-19,21,23H2,(H,34,35)(H,36,37,40);2*(H,6,7).
What are the key properties of 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)?
8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 768.73 g/mol, XLogP of 7.39, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[6-(benzylamino)-3-pyridinyl]methyl]-4-cyclohexylimino-1-(3-fluorophenyl)-1,3,8-triazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 171924651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).