N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C35H41F7N4O5 — CID 157388112

IUPACN-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-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)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCCC1
InChIInChI=1S/C31H41FN4O3.C4F6O2/c32-25-7-5-6-23(22-25)14-17-33-19-16-30(39)36(26-8-3-1-2-4-9-26)21-20-34-18-15-24-10-12-28(37)31-27(24)11-13-29(38)35-31;5-3(6,7)1(11)2(12)4(8,9)10/h5-7,10-13,22,26,33-34,37H,1-4,8-9,14-21H2,(H,35,38);
InChIKeyBLRCGIRTAWXARX-UHFFFAOYSA-N
MW730.72 g/mol
LogP5.53
Rot. Bonds14

About N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione

N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 157388112) has the molecular formula C35H41F7N4O5 and a molecular weight of 730.72 g/mol. Its IUPAC name is N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound NameN-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID157388112
Molecular FormulaC35H41F7N4O5
Molecular Weight730.72 g/mol
Exact Mass730.30
IUPAC NameN-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-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)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCCC1
InChIInChI=1S/C31H41FN4O3.C4F6O2/c32-25-7-5-6-23(22-25)14-17-33-19-16-30(39)36(26-8-3-1-2-4-9-26)21-20-34-18-15-24-10-12-28(37)31-27(24)11-13-29(38)35-31;5-3(6,7)1(11)2(12)4(8,9)10/h5-7,10-13,22,26,33-34,37H,1-4,8-9,14-21H2,(H,35,38);
InChIKeyBLRCGIRTAWXARX-UHFFFAOYSA-N
XLogP5.53
TPSA131.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.72
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

N-cycloheptyl-3-[2-(3-ethoxyphenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87544299
N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 59263892
3-[2-(4-chlorophenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide
CID 24959989
N-cyclohexyl-3-[2-(3,4-difluorophenyl)ethoxy]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;hydrochloride
CID 68706711
N-cyclohexyl-3-[2-(3-fluorophenyl)ethoxy]-N-[5-(8-hydroxy-2-oxo-1H-quinolin-5-yl)pentyl]propanamide
CID 160809378
N-cyclohexyl-3-[2-(3,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354516
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
bis(2-benzamidoacetic acid);N-cyclohexyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide
CID 161314487
N-cyclohexyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354761
N-cycloheptyl-3-[2-(2,5-difluorophenyl)ethylamino]-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354398
N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]-3-[(2-methyl-1-phenylpropan-2-yl)amino]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione
CID 159379735
3-[2-(3-chloro-4-hydroxyphenyl)ethylamino]-N-cyclohexyl-N-[2-[2-(4-hydroxy-2-oxo-3H-1,3-benzothiazol-7-yl)ethylamino]ethyl]propanamide;bis(2,2,2-trifluoroacetic acid)
CID 87354350

Frequently Asked Questions

What is the IUPAC name of N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 157388112) is N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-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)c1)N(CCNCCc1ccc(O)c2[nH]c(=O)ccc12)C1CCCCCC1.
What is the InChIKey of N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is BLRCGIRTAWXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN4O3.C4F6O2/c32-25-7-5-6-23(22-25)14-17-33-19-16-30(39)36(26-8-3-1-2-4-9-26)21-20-34-18-15-24-10-12-28(37)31-27(24)11-13-29(38)35-31;5-3(6,7)1(11)2(12)4(8,9)10/h5-7,10-13,22,26,33-34,37H,1-4,8-9,14-21H2,(H,35,38);.
What are the key properties of N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 730.72 g/mol, XLogP of 5.53, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cycloheptyl-3-[2-(3-fluorophenyl)ethylamino]-N-[2-[2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethylamino]ethyl]propanamide;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 157388112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).