5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol

C19H16F3N3OS — CID 143416702

IUPAC5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol
SMILESCc1ccc(N2C=Cc3c(sc4nccc(NCC(F)(F)F)c34)C2O)cc1
InChIInChI=1S/C19H16F3N3OS/c1-11-2-4-12(5-3-11)25-9-7-13-15-14(24-10-19(20,21)22)6-8-23-17(15)27-16(13)18(25)26/h2-9,18,26H,10H2,1H3,(H,23,24)
InChIKeyZDVXEODDCKRYLY-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.06
Rot. Bonds3

About 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol

5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol (PubChem CID 143416702) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol.

Molecular Properties

Compound Name5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol
PubChem CID143416702
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol
SMILESCc1ccc(N2C=Cc3c(sc4nccc(NCC(F)(F)F)c34)C2O)cc1
InChIInChI=1S/C19H16F3N3OS/c1-11-2-4-12(5-3-11)25-9-7-13-15-14(24-10-19(20,21)22)6-8-23-17(15)27-16(13)18(25)26/h2-9,18,26H,10H2,1H3,(H,23,24)
InChIKeyZDVXEODDCKRYLY-UHFFFAOYSA-N
XLogP5.06
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
The IUPAC name of 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol (CID 143416702) is 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol.
What is the SMILES notation for 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
The canonical SMILES for 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol is Cc1ccc(N2C=Cc3c(sc4nccc(NCC(F)(F)F)c34)C2O)cc1.
What is the InChIKey of 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
The InChIKey is ZDVXEODDCKRYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-11-2-4-12(5-3-11)25-9-7-13-15-14(24-10-19(20,21)22)6-8-23-17(15)27-16(13)18(25)26/h2-9,18,26H,10H2,1H3,(H,23,24).
What are the key properties of 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol?
5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol has a molecular weight of 391.42 g/mol, XLogP of 5.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylphenyl)-13-(2,2,2-trifluoroethylamino)-8-thia-5,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,9,11-pentaen-6-ol is sourced from PubChem (CID 143416702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).