(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C24H17ClF3NO2 — CID 126374133

IUPAC(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C24H17ClF3NO2/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(30)29(23(21)31)14-7-10-18(25)17(11-14)24(26,27)28/h2-11,15-16,20-21H,1H3/t15-,16-,20-,21-/m1/s1
InChIKeyPDEBELLZCKZYDC-IMAQQZIHSA-N
MW443.85 g/mol
LogP5.75
Rot. Bonds2

About (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 126374133) has the molecular formula C24H17ClF3NO2 and a molecular weight of 443.85 g/mol. Its IUPAC name is (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID126374133
Molecular FormulaC24H17ClF3NO2
Molecular Weight443.85 g/mol
Exact Mass443.09
IUPAC Name(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12)c1ccccc1
InChIInChI=1S/C24H17ClF3NO2/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(30)29(23(21)31)14-7-10-18(25)17(11-14)24(26,27)28/h2-11,15-16,20-21H,1H3/t15-,16-,20-,21-/m1/s1
InChIKeyPDEBELLZCKZYDC-IMAQQZIHSA-N
XLogP5.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.85
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 126374133) is (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(=C1[C@H]2C=C[C@H]1[C@H]1C(=O)N(c3ccc(Cl)c(C(F)(F)F)c3)C(=O)[C@@H]12)c1ccccc1.
What is the InChIKey of (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is PDEBELLZCKZYDC-IMAQQZIHSA-N. The full InChI is InChI=1S/C24H17ClF3NO2/c1-12(13-5-3-2-4-6-13)19-15-8-9-16(19)21-20(15)22(30)29(23(21)31)14-7-10-18(25)17(11-14)24(26,27)28/h2-11,15-16,20-21H,1H3/t15-,16-,20-,21-/m1/s1.
What are the key properties of (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 443.85 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-10-(1-phenylethylidene)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 126374133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).