2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

C17H12ClF3N4O3 — CID 23599265

IUPAC2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C3C4CC(CN4C(=O)C(F)(F)F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H12ClF3N4O3/c1-7-10(3-2-8(5-22)12(7)18)25-14(26)13-11-4-9(24(13)16(25)28)6-23(11)15(27)17(19,20)21/h2-3,9,11,13H,4,6H2,1H3
InChIKeyXWJQEZMSPYTHQI-UHFFFAOYSA-N
MW412.76 g/mol
LogP2.20
Rot. Bonds1

About 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (PubChem CID 23599265) has the molecular formula C17H12ClF3N4O3 and a molecular weight of 412.76 g/mol. Its IUPAC name is 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
PubChem CID23599265
Molecular FormulaC17H12ClF3N4O3
Molecular Weight412.76 g/mol
Exact Mass412.06
IUPAC Name2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)C3C4CC(CN4C(=O)C(F)(F)F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C17H12ClF3N4O3/c1-7-10(3-2-8(5-22)12(7)18)25-14(26)13-11-4-9(24(13)16(25)28)6-23(11)15(27)17(19,20)21/h2-3,9,11,13H,4,6H2,1H3
InChIKeyXWJQEZMSPYTHQI-UHFFFAOYSA-N
XLogP2.20
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.76
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (CID 23599265) is 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)C3C4CC(CN4C(=O)C(F)(F)F)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The InChIKey is XWJQEZMSPYTHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N4O3/c1-7-10(3-2-8(5-22)12(7)18)25-14(26)13-11-4-9(24(13)16(25)28)6-23(11)15(27)17(19,20)21/h2-3,9,11,13H,4,6H2,1H3.
What are the key properties of 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile has a molecular weight of 412.76 g/mol, XLogP of 2.20, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3,5-dioxo-8-(2,2,2-trifluoroacetyl)-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 23599265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).