1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

C27H30F3N5O — CID 110065716

IUPAC1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C27H30F3N5O/c28-27(29,30)25-13-15-34(32-25)19-26(36)33-17-21-8-4-5-9-24(21)31-14-12-22-10-11-23(18-33)35(22)16-20-6-2-1-3-7-20/h1-9,13,15,22-23,31H,10-12,14,16-19H2/t22-,23+/m0/s1
InChIKeyLUDONFMXWXJTJA-XZOQPEGZSA-N
MW497.57 g/mol
LogP4.78
Rot. Bonds4

About 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 110065716) has the molecular formula C27H30F3N5O and a molecular weight of 497.57 g/mol. Its IUPAC name is 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID110065716
Molecular FormulaC27H30F3N5O
Molecular Weight497.57 g/mol
Exact Mass497.24
IUPAC Name1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESO=C(Cn1ccc(C(F)(F)F)n1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1
InChIInChI=1S/C27H30F3N5O/c28-27(29,30)25-13-15-34(32-25)19-26(36)33-17-21-8-4-5-9-24(21)31-14-12-22-10-11-23(18-33)35(22)16-20-6-2-1-3-7-20/h1-9,13,15,22-23,31H,10-12,14,16-19H2/t22-,23+/m0/s1
InChIKeyLUDONFMXWXJTJA-XZOQPEGZSA-N
XLogP4.78
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.57
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 110065716) is 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is O=C(Cn1ccc(C(F)(F)F)n1)N1Cc2ccccc2NCC[C@@H]2CC[C@H](C1)N2Cc1ccccc1.
What is the InChIKey of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is LUDONFMXWXJTJA-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H30F3N5O/c28-27(29,30)25-13-15-34(32-25)19-26(36)33-17-21-8-4-5-9-24(21)31-14-12-22-10-11-23(18-33)35(22)16-20-6-2-1-3-7-20/h1-9,13,15,22-23,31H,10-12,14,16-19H2/t22-,23+/m0/s1.
What are the key properties of 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 497.57 g/mol, XLogP of 4.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,14S)-17-benzyl-3,11,17-triazatricyclo[12.2.1.05,10]heptadeca-5,7,9-trien-3-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 110065716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).