4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

C23H17ClF3N5O2S — CID 23599275

IUPAC4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESCc1c(N2C(=O)C3C4CC(CN4C(=S)Nc4cccc(C(F)(F)F)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C23H17ClF3N5O2S/c1-11-16(6-5-12(9-28)18(11)24)32-20(33)19-17-8-15(31(19)22(32)34)10-30(17)21(35)29-14-4-2-3-13(7-14)23(25,26)27/h2-7,15,17,19H,8,10H2,1H3,(H,29,35)
InChIKeyPZXYFKAPCAOPEX-UHFFFAOYSA-N
MW519.94 g/mol
LogP4.53
Rot. Bonds2

About 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide

4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (PubChem CID 23599275) has the molecular formula C23H17ClF3N5O2S and a molecular weight of 519.94 g/mol. Its IUPAC name is 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.

Molecular Properties

Compound Name4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
PubChem CID23599275
Molecular FormulaC23H17ClF3N5O2S
Molecular Weight519.94 g/mol
Exact Mass519.07
IUPAC Name4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide
SMILESCc1c(N2C(=O)C3C4CC(CN4C(=S)Nc4cccc(C(F)(F)F)c4)N3C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C23H17ClF3N5O2S/c1-11-16(6-5-12(9-28)18(11)24)32-20(33)19-17-8-15(31(19)22(32)34)10-30(17)21(35)29-14-4-2-3-13(7-14)23(25,26)27/h2-7,15,17,19H,8,10H2,1H3,(H,29,35)
InChIKeyPZXYFKAPCAOPEX-UHFFFAOYSA-N
XLogP4.53
TPSA79.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.94
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The IUPAC name of 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide (CID 23599275) is 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide.
What is the SMILES notation for 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The canonical SMILES for 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is Cc1c(N2C(=O)C3C4CC(CN4C(=S)Nc4cccc(C(F)(F)F)c4)N3C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
The InChIKey is PZXYFKAPCAOPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF3N5O2S/c1-11-16(6-5-12(9-28)18(11)24)32-20(33)19-17-8-15(31(19)22(32)34)10-30(17)21(35)29-14-4-2-3-13(7-14)23(25,26)27/h2-7,15,17,19H,8,10H2,1H3,(H,29,35).
What are the key properties of 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide?
4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide has a molecular weight of 519.94 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-cyano-2-methylphenyl)-3,5-dioxo-N-[3-(trifluoromethyl)phenyl]-2,4,8-triazatricyclo[5.2.1.02,6]decane-8-carbothioamide is sourced from PubChem (CID 23599275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).