2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine

C27H36F3N3OS — CID 58928569

IUPAC2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C4NCCS4)CCOCC3)C[C@@H]21
InChIInChI=1S/C27H36F3N3OS/c1-17-21-16-33(10-5-26(6-11-34-12-7-26)25-31-8-13-35-25)9-4-18(21)14-23-24(17)20-15-19(27(28,29)30)2-3-22(20)32-23/h2-3,15,17-18,21,25,31-32H,4-14,16H2,1H3/t17-,18-,21-,25?/m1/s1
InChIKeyIJCSPCZXMWUIFI-NBKWEJFZSA-N
MW507.67 g/mol
LogP5.63
Rot. Bonds4

About 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine

2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine (PubChem CID 58928569) has the molecular formula C27H36F3N3OS and a molecular weight of 507.67 g/mol. Its IUPAC name is 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine.

Molecular Properties

Compound Name2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine
PubChem CID58928569
Molecular FormulaC27H36F3N3OS
Molecular Weight507.67 g/mol
Exact Mass507.25
IUPAC Name2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine
SMILESC[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C4NCCS4)CCOCC3)C[C@@H]21
InChIInChI=1S/C27H36F3N3OS/c1-17-21-16-33(10-5-26(6-11-34-12-7-26)25-31-8-13-35-25)9-4-18(21)14-23-24(17)20-15-19(27(28,29)30)2-3-22(20)32-23/h2-3,15,17-18,21,25,31-32H,4-14,16H2,1H3/t17-,18-,21-,25?/m1/s1
InChIKeyIJCSPCZXMWUIFI-NBKWEJFZSA-N
XLogP5.63
TPSA40.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.67
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine?
The IUPAC name of 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine (CID 58928569) is 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine.
What is the SMILES notation for 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine?
The canonical SMILES for 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine is C[C@H]1c2c([nH]c3ccc(C(F)(F)F)cc23)C[C@H]2CCN(CCC3(C4NCCS4)CCOCC3)C[C@@H]21.
What is the InChIKey of 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine?
The InChIKey is IJCSPCZXMWUIFI-NBKWEJFZSA-N. The full InChI is InChI=1S/C27H36F3N3OS/c1-17-21-16-33(10-5-26(6-11-34-12-7-26)25-31-8-13-35-25)9-4-18(21)14-23-24(17)20-15-19(27(28,29)30)2-3-22(20)32-23/h2-3,15,17-18,21,25,31-32H,4-14,16H2,1H3/t17-,18-,21-,25?/m1/s1.
What are the key properties of 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine?
2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine has a molecular weight of 507.67 g/mol, XLogP of 5.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(4aR,11R,11aS)-11-methyl-9-(trifluoromethyl)-1,3,4,4a,5,6,11,11a-octahydropyrido[4,3-b]carbazol-2-yl]ethyl]oxan-4-yl]-1,3-thiazolidine is sourced from PubChem (CID 58928569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).