N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)

C33H41F9N4O8S — CID 87543608

IUPACN-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39F3N4O4S.2C2HF3O2/c1-3-35(4-2)17-18-36(16-15-33-14-11-22-9-10-24(37)26-27(22)41-28(39)34-26)25(38)13-20-40-19-12-21-7-5-6-8-23(21)29(30,31)32;2*3-2(4,5)1(6)7/h5-10,33,37H,3-4,11-20H2,1-2H3,(H,34,39);2*(H,6,7)
InChIKeyBZRGXQDFFGNQGY-UHFFFAOYSA-N
MW824.76 g/mol
LogP5.53
Rot. Bonds17

About N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)

N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87543608) has the molecular formula C33H41F9N4O8S and a molecular weight of 824.76 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID87543608
Molecular FormulaC33H41F9N4O8S
Molecular Weight824.76 g/mol
Exact Mass824.25
IUPAC NameN-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)
SMILESCCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C29H39F3N4O4S.2C2HF3O2/c1-3-35(4-2)17-18-36(16-15-33-14-11-22-9-10-24(37)26-27(22)41-28(39)34-26)25(38)13-20-40-19-12-21-7-5-6-8-23(21)29(30,31)32;2*3-2(4,5)1(6)7/h5-10,33,37H,3-4,11-20H2,1-2H3,(H,34,39);2*(H,6,7)
InChIKeyBZRGXQDFFGNQGY-UHFFFAOYSA-N
XLogP5.53
TPSA172.50 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.76
LogP ≤ 55.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) (CID 87543608) is N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is CCN(CC)CCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BZRGXQDFFGNQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39F3N4O4S.2C2HF3O2/c1-3-35(4-2)17-18-36(16-15-33-14-11-22-9-10-24(37)26-27(22)41-28(39)34-26)25(38)13-20-40-19-12-21-7-5-6-8-23(21)29(30,31)32;2*3-2(4,5)1(6)7/h5-10,33,37H,3-4,11-20H2,1-2H3,(H,34,39);2*(H,6,7).
What are the key properties of N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid)?
N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 824.76 g/mol, XLogP of 5.53, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[2-[2-(trifluoromethyl)phenyl]ethoxy]propanamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87543608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).