N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C32H36F8N4O5S — CID 157302456

IUPACN-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CCNCCc1cccc(F)c1F)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C28H36F2N4O3S.C4F6O2/c29-22-8-4-5-19(25(22)30)11-14-31-16-13-24(36)34(21-6-2-1-3-7-21)18-17-32-15-12-20-9-10-23(35)26-27(20)38-28(37)33-26;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8-10,21,31-32,35H,1-3,6-7,11-18H2,(H,33,37);
InChIKeyBCBGDNWNOAFFMI-UHFFFAOYSA-N
MW740.71 g/mol
LogP5.34
Rot. Bonds14

About N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157302456) has the molecular formula C32H36F8N4O5S and a molecular weight of 740.71 g/mol. Its IUPAC name is N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157302456
Molecular FormulaC32H36F8N4O5S
Molecular Weight740.71 g/mol
Exact Mass740.23
IUPAC NameN-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESO=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CCNCCc1cccc(F)c1F)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1
InChIInChI=1S/C28H36F2N4O3S.C4F6O2/c29-22-8-4-5-19(25(22)30)11-14-31-16-13-24(36)34(21-6-2-1-3-7-21)18-17-32-15-12-20-9-10-23(35)26-27(20)38-28(37)33-26;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8-10,21,31-32,35H,1-3,6-7,11-18H2,(H,33,37);
InChIKeyBCBGDNWNOAFFMI-UHFFFAOYSA-N
XLogP5.34
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.71
LogP ≤ 55.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157302456) is N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is O=C(C(=O)C(F)(F)F)C(F)(F)F.O=C(CCNCCc1cccc(F)c1F)N(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is BCBGDNWNOAFFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N4O3S.C4F6O2/c29-22-8-4-5-19(25(22)30)11-14-31-16-13-24(36)34(21-6-2-1-3-7-21)18-17-32-15-12-20-9-10-23(35)26-27(20)38-28(37)33-26;5-3(6,7)1(11)2(12)4(8,9)10/h4-5,8-10,21,31-32,35H,1-3,6-7,11-18H2,(H,33,37);.
What are the key properties of N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 740.71 g/mol, XLogP of 5.34, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-3-[2-(2,3-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157302456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).