(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine

C22H26F3NS — CID 57112620

IUPAC(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C22H26F3NS/c1-3-5-14-21(4-2)15-27-19-9-7-6-8-18(19)20(26-21)16-10-12-17(13-11-16)22(23,24)25/h6-13,20,26H,3-5,14-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyGMYAZOIJFMQWGJ-NHCUHLMSSA-N
MW393.52 g/mol
LogP6.83
Rot. Bonds5

About (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine

(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine (PubChem CID 57112620) has the molecular formula C22H26F3NS and a molecular weight of 393.52 g/mol. Its IUPAC name is (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine.

Molecular Properties

Compound Name(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine
PubChem CID57112620
Molecular FormulaC22H26F3NS
Molecular Weight393.52 g/mol
Exact Mass393.17
IUPAC Name(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine
SMILESCCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)N1
InChIInChI=1S/C22H26F3NS/c1-3-5-14-21(4-2)15-27-19-9-7-6-8-18(19)20(26-21)16-10-12-17(13-11-16)22(23,24)25/h6-13,20,26H,3-5,14-15H2,1-2H3/t20-,21-/m1/s1
InChIKeyGMYAZOIJFMQWGJ-NHCUHLMSSA-N
XLogP6.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.52
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine?
The IUPAC name of (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine (CID 57112620) is (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine.
What is the SMILES notation for (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine?
The canonical SMILES for (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine is CCCC[C@]1(CC)CSc2ccccc2[C@@H](c2ccc(C(F)(F)F)cc2)N1.
What is the InChIKey of (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine?
The InChIKey is GMYAZOIJFMQWGJ-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H26F3NS/c1-3-5-14-21(4-2)15-27-19-9-7-6-8-18(19)20(26-21)16-10-12-17(13-11-16)22(23,24)25/h6-13,20,26H,3-5,14-15H2,1-2H3/t20-,21-/m1/s1.
What are the key properties of (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine?
(3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine has a molecular weight of 393.52 g/mol, XLogP of 6.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-butyl-3-ethyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydro-2H-1,4-benzothiazepine is sourced from PubChem (CID 57112620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).