N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide

C47H39F3N4O4 — CID 155778967

IUPACN-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
SMILESC[C@@H](NC(=O)c1ccc(F)c(Oc2ccnc3ccc(-c4cc(Oc5cc(C(=O)NCc6cccc(F)c6)ccc5F)c5ccccc5n4)cc23)c1)C1CCCCC1
InChIInChI=1S/C47H39F3N4O4/c1-28(30-9-3-2-4-10-30)53-47(56)33-15-18-37(49)44(25-33)57-42-20-21-51-39-19-16-31(23-36(39)42)41-26-43(35-12-5-6-13-40(35)54-41)58-45-24-32(14-17-38(45)50)46(55)52-27-29-8-7-11-34(48)22-29/h5-8,11-26,28,30H,2-4,9-10,27H2,1H3,(H,52,55)(H,53,56)/t28-/m1/s1
InChIKeyQANYVSFCQJHPSM-MUUNZHRXSA-N
MW780.85 g/mol
LogP11.08
Rot. Bonds11

About N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide

N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide (PubChem CID 155778967) has the molecular formula C47H39F3N4O4 and a molecular weight of 780.85 g/mol. Its IUPAC name is N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide.

Molecular Properties

Compound NameN-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
PubChem CID155778967
Molecular FormulaC47H39F3N4O4
Molecular Weight780.85 g/mol
Exact Mass780.29
IUPAC NameN-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide
SMILESC[C@@H](NC(=O)c1ccc(F)c(Oc2ccnc3ccc(-c4cc(Oc5cc(C(=O)NCc6cccc(F)c6)ccc5F)c5ccccc5n4)cc23)c1)C1CCCCC1
InChIInChI=1S/C47H39F3N4O4/c1-28(30-9-3-2-4-10-30)53-47(56)33-15-18-37(49)44(25-33)57-42-20-21-51-39-19-16-31(23-36(39)42)41-26-43(35-12-5-6-13-40(35)54-41)58-45-24-32(14-17-38(45)50)46(55)52-27-29-8-7-11-34(48)22-29/h5-8,11-26,28,30H,2-4,9-10,27H2,1H3,(H,52,55)(H,53,56)/t28-/m1/s1
InChIKeyQANYVSFCQJHPSM-MUUNZHRXSA-N
XLogP11.08
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.85
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Biarylether amide quinoline, 4g
CID 44123769
Biarylether amide quinoline, 4b
CID 44472992
Biarylether amide quinoline, 4c
CID 44472993
Biarylether amide quinoline, 4d
CID 44472994
Biarylether amide quinoline, 4e
CID 44472995
Biarylether amide quinoline, 4f
CID 44472996
N-Cyclopropyl-6-[(7-methoxy-4-quinolinyl)oxy]-1-naphthalenecarboxamide
CID 11383525
6-(6,7-dimethoxyquinolin-4-yl)oxy-N-[4-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
CID 11466492
6-methoxy-N-[3-[3-[(6-methoxyacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10508048
7-methoxy-N-[3-[3-[(7-methoxyacridine-4-carbonyl)amino]propyl-methylamino]propyl]acridine-4-carboxamide
CID 10555793
N-[3-(8-acetamidoquinolin-4-yl)oxy-4-methylphenyl]-3,5-bis(trifluoromethyl)benzamide
CID 44511358
N-{trans-4-[(8-cyanoquinolin-4-yl)oxy]cyclohexyl}-3-fluorobenzamide
CID 72706003

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The IUPAC name of N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide (CID 155778967) is N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide.
What is the SMILES notation for N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The canonical SMILES for N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide is C[C@@H](NC(=O)c1ccc(F)c(Oc2ccnc3ccc(-c4cc(Oc5cc(C(=O)NCc6cccc(F)c6)ccc5F)c5ccccc5n4)cc23)c1)C1CCCCC1.
What is the InChIKey of N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
The InChIKey is QANYVSFCQJHPSM-MUUNZHRXSA-N. The full InChI is InChI=1S/C47H39F3N4O4/c1-28(30-9-3-2-4-10-30)53-47(56)33-15-18-37(49)44(25-33)57-42-20-21-51-39-19-16-31(23-36(39)42)41-26-43(35-12-5-6-13-40(35)54-41)58-45-24-32(14-17-38(45)50)46(55)52-27-29-8-7-11-34(48)22-29/h5-8,11-26,28,30H,2-4,9-10,27H2,1H3,(H,52,55)(H,53,56)/t28-/m1/s1.
What are the key properties of N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide?
N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide has a molecular weight of 780.85 g/mol, XLogP of 11.08, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-cyclohexylethyl]-4-fluoro-3-[6-[4-[2-fluoro-5-[(3-fluorophenyl)methylcarbamoyl]phenoxy]quinolin-2-yl]quinolin-4-yl]oxybenzamide is sourced from PubChem (CID 155778967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).