3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide

C22H20BrClFN3O — CID 10050692

IUPAC3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(Br)c1
InChIInChI=1S/C22H20BrClFN3O/c23-14-9-13(10-16(25)11-14)22(29)28-18-4-2-17(3-5-18)27-20-7-8-26-21-12-15(24)1-6-19(20)21/h1,6-12,17-18H,2-5H2,(H,26,27)(H,28,29)
InChIKeyKNCDVURPJRFGEW-UHFFFAOYSA-N
MW476.78 g/mol
LogP5.94
Rot. Bonds4

About 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide

3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide (PubChem CID 10050692) has the molecular formula C22H20BrClFN3O and a molecular weight of 476.78 g/mol. Its IUPAC name is 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
PubChem CID10050692
Molecular FormulaC22H20BrClFN3O
Molecular Weight476.78 g/mol
Exact Mass475.05
IUPAC Name3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
SMILESO=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(Br)c1
InChIInChI=1S/C22H20BrClFN3O/c23-14-9-13(10-16(25)11-14)22(29)28-18-4-2-17(3-5-18)27-20-7-8-26-21-12-15(24)1-6-19(20)21/h1,6-12,17-18H,2-5H2,(H,26,27)(H,28,29)
InChIKeyKNCDVURPJRFGEW-UHFFFAOYSA-N
XLogP5.94
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.78
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-(2-hydroxyphenyl)benzamide
CID 22641524
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3-fluoro-5-[(E)-2-phenylethenyl]benzamide
CID 22641736
2-chloro-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]pyridine-4-carboxamide
CID 22641834
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-4-methylbenzamide
CID 10237562
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-3,4-dimethylbenzamide
CID 10287647
5-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-2-hydroxy-3-methylbenzamide
CID 22641838
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-benzodioxole-5-carboxamide
CID 10238056
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-1,3-thiazole-2-carboxamide
CID 10045727
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]cyclopentanecarboxamide
CID 22641578
2-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-methoxybenzamide
CID 22641648
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]quinoxaline-2-carboxamide
CID 22641879
N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-2-hydroxy-5-methylbenzamide
CID 22641827

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
The IUPAC name of 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide (CID 10050692) is 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
The canonical SMILES for 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide is O=C(NC1CCC(Nc2ccnc3cc(Cl)ccc23)CC1)c1cc(F)cc(Br)c1.
What is the InChIKey of 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
The InChIKey is KNCDVURPJRFGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrClFN3O/c23-14-9-13(10-16(25)11-14)22(29)28-18-4-2-17(3-5-18)27-20-7-8-26-21-12-15(24)1-6-19(20)21/h1,6-12,17-18H,2-5H2,(H,26,27)(H,28,29).
What are the key properties of 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide has a molecular weight of 476.78 g/mol, XLogP of 5.94, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide is sourced from PubChem (CID 10050692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).