N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide

C47H32F4N4O4 — CID 155778795

IUPACN-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(Oc2ccnc3ccc(-c4cc(Oc5cccc(C(=O)NCc6cccc(C(F)(F)F)c6)c5)c5ccccc5n4)cc23)c1
InChIInChI=1S/C47H32F4N4O4/c48-35-17-14-29(15-18-35)27-53-45(56)32-7-4-10-36(23-32)58-43-20-21-52-40-19-16-31(25-39(40)43)42-26-44(38-12-1-2-13-41(38)55-42)59-37-11-5-8-33(24-37)46(57)54-28-30-6-3-9-34(22-30)47(49,50)51/h1-26H,27-28H2,(H,53,56)(H,54,57)
InChIKeyHCZFZPNNUCDJHZ-UHFFFAOYSA-N
MW792.79 g/mol
LogP11.05
Rot. Bonds11

About N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide

N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide (PubChem CID 155778795) has the molecular formula C47H32F4N4O4 and a molecular weight of 792.79 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
PubChem CID155778795
Molecular FormulaC47H32F4N4O4
Molecular Weight792.79 g/mol
Exact Mass792.24
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
SMILESO=C(NCc1ccc(F)cc1)c1cccc(Oc2ccnc3ccc(-c4cc(Oc5cccc(C(=O)NCc6cccc(C(F)(F)F)c6)c5)c5ccccc5n4)cc23)c1
InChIInChI=1S/C47H32F4N4O4/c48-35-17-14-29(15-18-35)27-53-45(56)32-7-4-10-36(23-32)58-43-20-21-52-40-19-16-31(25-39(40)43)42-26-44(38-12-1-2-13-41(38)55-42)59-37-11-5-8-33(24-37)46(57)54-28-30-6-3-9-34(22-30)47(49,50)51/h1-26H,27-28H2,(H,53,56)(H,54,57)
InChIKeyHCZFZPNNUCDJHZ-UHFFFAOYSA-N
XLogP11.05
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.79
LogP ≤ 511.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide (CID 155778795) is N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide is O=C(NCc1ccc(F)cc1)c1cccc(Oc2ccnc3ccc(-c4cc(Oc5cccc(C(=O)NCc6cccc(C(F)(F)F)c6)c5)c5ccccc5n4)cc23)c1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The InChIKey is HCZFZPNNUCDJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32F4N4O4/c48-35-17-14-29(15-18-35)27-53-45(56)32-7-4-10-36(23-32)58-43-20-21-52-40-19-16-31(25-39(40)43)42-26-44(38-12-1-2-13-41(38)55-42)59-37-11-5-8-33(24-37)46(57)54-28-30-6-3-9-34(22-30)47(49,50)51/h1-26H,27-28H2,(H,53,56)(H,54,57).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide has a molecular weight of 792.79 g/mol, XLogP of 11.05, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[6-[4-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide is sourced from PubChem (CID 155778795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).