2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

C23H16ClF3N4O3 — CID 69306594

IUPAC2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C23H16ClF3N4O3/c1-11-16(7-6-12(9-28)18(11)24)31-21(33)19-17-8-13(30(19)22(31)34)10-29(17)20(32)14-4-2-3-5-15(14)23(25,26)27/h2-7,13,17,19H,8,10H2,1H3/t13-,17-,19-/m0/s1
InChIKeyFAPWMQGYHJEVBF-IXDGSTSKSA-N
MW488.85 g/mol
LogP3.97
Rot. Bonds2

About 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile

2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (PubChem CID 69306594) has the molecular formula C23H16ClF3N4O3 and a molecular weight of 488.85 g/mol. Its IUPAC name is 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
PubChem CID69306594
Molecular FormulaC23H16ClF3N4O3
Molecular Weight488.85 g/mol
Exact Mass488.09
IUPAC Name2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile
SMILESCc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C23H16ClF3N4O3/c1-11-16(7-6-12(9-28)18(11)24)31-21(33)19-17-8-13(30(19)22(31)34)10-29(17)20(32)14-4-2-3-5-15(14)23(25,26)27/h2-7,13,17,19H,8,10H2,1H3/t13-,17-,19-/m0/s1
InChIKeyFAPWMQGYHJEVBF-IXDGSTSKSA-N
XLogP3.97
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.85
LogP ≤ 53.97
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-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile (CID 69306594) is 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is Cc1c(N2C(=O)[C@@H]3[C@@H]4C[C@@H](CN4C(=O)c4ccccc4C(F)(F)F)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
The InChIKey is FAPWMQGYHJEVBF-IXDGSTSKSA-N. The full InChI is InChI=1S/C23H16ClF3N4O3/c1-11-16(7-6-12(9-28)18(11)24)31-21(33)19-17-8-13(30(19)22(31)34)10-29(17)20(32)14-4-2-3-5-15(14)23(25,26)27/h2-7,13,17,19H,8,10H2,1H3/t13-,17-,19-/m0/s1.
What are the key properties of 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile?
2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile has a molecular weight of 488.85 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(1S,6S,7S)-3,5-dioxo-8-[2-(trifluoromethyl)benzoyl]-2,4,8-triazatricyclo[5.2.1.02,6]decan-4-yl]-3-methylbenzonitrile is sourced from PubChem (CID 69306594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).