(11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

C21H20ClF3N2S — CID 69514466

IUPAC(11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESC1CN2[C@H]3CCNC[C@H]3C4=C2C(=CC(=C4)C5=C(C=C(C=C5)Cl)C(F)(F)F)SC1
InChIInChI=1S/C21H20ClF3N2S/c22-13-2-3-14(17(10-13)21(23,24)25)12-8-15-16-11-26-5-4-18(16)27-6-1-7-28-19(9-12)20(15)27/h2-3,8-10,16,18,26H,1,4-7,11H2/t16-,18-/m0/s1
InChIKeyMJUGABGAFCYBGE-WMZOPIPTSA-N
MW424.90 g/mol
LogP5.40
Rot. Bonds1

About (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene

(11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (PubChem CID 69514466) has the molecular formula C21H20ClF3N2S and a molecular weight of 424.90 g/mol. Its IUPAC name is (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.

Molecular Properties

Compound Name(11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
PubChem CID69514466
Molecular FormulaC21H20ClF3N2S
Molecular Weight424.90 g/mol
Exact Mass424.10
IUPAC Name(11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene
SMILESC1CN2[C@H]3CCNC[C@H]3C4=C2C(=CC(=C4)C5=C(C=C(C=C5)Cl)C(F)(F)F)SC1
InChIInChI=1S/C21H20ClF3N2S/c22-13-2-3-14(17(10-13)21(23,24)25)12-8-15-16-11-26-5-4-18(16)27-6-1-7-28-19(9-12)20(15)27/h2-3,8-10,16,18,26H,1,4-7,11H2/t16-,18-/m0/s1
InChIKeyMJUGABGAFCYBGE-WMZOPIPTSA-N
XLogP5.40
TPSA40.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms28
Complexity576

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.90
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 21302580
CID 21302580
CID 22735577
CID 22735577
CID 22735637
CID 22735637
CID 10383777
CID 10383777
CID 21302480
CID 21302480
CID 21302569
CID 21302569
CID 21302586
CID 21302586
CID 21302587
CID 21302587
CID 21302592
CID 21302592
CID 22591262
CID 22591262
CID 22735390
CID 22735390
CID 22735407
CID 22735407

Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The IUPAC name of (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene (CID 69514466) is (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene.
What is the SMILES notation for (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The canonical SMILES for (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is C1CN2[C@H]3CCNC[C@H]3C4=C2C(=CC(=C4)C5=C(C=C(C=C5)Cl)C(F)(F)F)SC1.
What is the InChIKey of (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
The InChIKey is MJUGABGAFCYBGE-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H20ClF3N2S/c22-13-2-3-14(17(10-13)21(23,24)25)12-8-15-16-11-26-5-4-18(16)27-6-1-7-28-19(9-12)20(15)27/h2-3,8-10,16,18,26H,1,4-7,11H2/t16-,18-/m0/s1.
What are the key properties of (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene?
(11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene has a molecular weight of 424.90 g/mol, XLogP of 5.40, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-[4-chloro-2-(trifluoromethyl)phenyl]-6-thia-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1(17),2,4-triene is sourced from PubChem (CID 69514466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).