5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile

C22H16F3N5O3 — CID 71051682

IUPAC5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)cnc1C#N
InChIInChI=1S/C22H16F3N5O3/c1-11-6-12(9-27-16(11)8-26)30-20(32)18-17-7-13(29(18)21(30)33)10-28(17)19(31)14-4-2-3-5-15(14)22(23,24)25/h2-6,9,13,17-18H,7,10H2,1H3/t13-,17?,18+/m1/s1
InChIKeyYCJUUTJMNLIICD-ODPJWBIYSA-N
MW455.40 g/mol
LogP2.71
Rot. Bonds2

About 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile

5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 71051682) has the molecular formula C22H16F3N5O3 and a molecular weight of 455.40 g/mol. Its IUPAC name is 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
PubChem CID71051682
Molecular FormulaC22H16F3N5O3
Molecular Weight455.40 g/mol
Exact Mass455.12
IUPAC Name5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)cnc1C#N
InChIInChI=1S/C22H16F3N5O3/c1-11-6-12(9-27-16(11)8-26)30-20(32)18-17-7-13(29(18)21(30)33)10-28(17)19(31)14-4-2-3-5-15(14)22(23,24)25/h2-6,9,13,17-18H,7,10H2,1H3/t13-,17?,18+/m1/s1
InChIKeyYCJUUTJMNLIICD-ODPJWBIYSA-N
XLogP2.71
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile (CID 71051682) is 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)[C@@H]3C4C[C@H](CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)cnc1C#N.
What is the InChIKey of 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is YCJUUTJMNLIICD-ODPJWBIYSA-N. The full InChI is InChI=1S/C22H16F3N5O3/c1-11-6-12(9-27-16(11)8-26)30-20(32)18-17-7-13(29(18)21(30)33)10-28(17)19(31)14-4-2-3-5-15(14)22(23,24)25/h2-6,9,13,17-18H,7,10H2,1H3/t13-,17?,18+/m1/s1.
What are the key properties of 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile?
5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 455.40 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,6S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 71051682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).