1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one

C25H25Cl2FN2O2 — CID 157133682

IUPAC1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one
SMILESO=C(COc1ccc(Cl)c(F)c1)CC1CCC(NCc2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C25H25Cl2FN2O2/c26-18-4-10-25-17(12-18)3-7-20(30-25)14-29-19-5-1-16(2-6-19)11-21(31)15-32-22-8-9-23(27)24(28)13-22/h3-4,7-10,12-13,16,19,29H,1-2,5-6,11,14-15H2
InChIKeyAJJFUUANPMAZRU-UHFFFAOYSA-N
MW475.39 g/mol
LogP6.37
Rot. Bonds8

About 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one

1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one (PubChem CID 157133682) has the molecular formula C25H25Cl2FN2O2 and a molecular weight of 475.39 g/mol. Its IUPAC name is 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one.

Molecular Properties

Compound Name1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one
PubChem CID157133682
Molecular FormulaC25H25Cl2FN2O2
Molecular Weight475.39 g/mol
Exact Mass474.13
IUPAC Name1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one
SMILESO=C(COc1ccc(Cl)c(F)c1)CC1CCC(NCc2ccc3cc(Cl)ccc3n2)CC1
InChIInChI=1S/C25H25Cl2FN2O2/c26-18-4-10-25-17(12-18)3-7-20(30-25)14-29-19-5-1-16(2-6-19)11-21(31)15-32-22-8-9-23(27)24(28)13-22/h3-4,7-10,12-13,16,19,29H,1-2,5-6,11,14-15H2
InChIKeyAJJFUUANPMAZRU-UHFFFAOYSA-N
XLogP6.37
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.39
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one with MolForge

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Related Compounds

6-chloro-N-[4-[2-(4-chloro-3-fluorophenoxy)ethylamino]cyclohexyl]quinoline-2-carboxamide
CID 138678465
6-chloro-N-[1-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]piperidin-4-yl]quinoline-2-carboxamide
CID 158469591
6-chloro-N-[4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]piperidin-1-yl]quinoline-2-carboxamide
CID 146458048
6-chloro-N-[4-[3-(4-chloro-3-fluorophenoxy)propylamino]piperidin-1-yl]quinoline-2-carboxamide
CID 166828255
2-(4-chlorophenoxy)-N-[4-[3-(3,5-difluorophenoxy)-2-oxopropyl]cyclohexyl]acetamide
CID 149043391
6-chloro-N-[4-[(3S)-4-(4-chloro-3-fluorophenoxy)-3-hydroxybutyl]piperidin-1-yl]quinoline-2-carboxamide;sulfane
CID 163693863
1-(4-chlorophenoxy)-3-cyclopentylpropan-2-one
CID 105092134
tert-butyl N-[3-[4-(4-chloro-3-fluorophenoxy)-3-oxobutyl]cyclopentyl]carbamate
CID 157442756
4-[4-[(4-chloro-3-fluorophenoxy)methyl]pyrazol-1-yl]-N-(6-chloroquinolin-2-yl)cyclohexane-1-carboxamide
CID 167409037
4-amino-N-[(6-chloroquinolin-2-yl)methyl]cyclohexane-1-carboxamide
CID 166158842
1-chloro-4-(2-cyclopropylethoxy)-2-fluorobenzene
CID 82727266
N-[[5-[(5-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]methyl]cyclopropanamine
CID 103046450

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one?
The IUPAC name of 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one (CID 157133682) is 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one.
What is the SMILES notation for 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one?
The canonical SMILES for 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one is O=C(COc1ccc(Cl)c(F)c1)CC1CCC(NCc2ccc3cc(Cl)ccc3n2)CC1.
What is the InChIKey of 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one?
The InChIKey is AJJFUUANPMAZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2FN2O2/c26-18-4-10-25-17(12-18)3-7-20(30-25)14-29-19-5-1-16(2-6-19)11-21(31)15-32-22-8-9-23(27)24(28)13-22/h3-4,7-10,12-13,16,19,29H,1-2,5-6,11,14-15H2.
What are the key properties of 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one?
1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one has a molecular weight of 475.39 g/mol, XLogP of 6.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluorophenoxy)-3-[4-[(6-chloroquinolin-2-yl)methylamino]cyclohexyl]propan-2-one is sourced from PubChem (CID 157133682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).