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

C28H26ClFN4O — CID 22641749

IUPAC3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
SMILESNc1cccc(-c2cc(F)cc(C(=O)NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)c2)c1
InChIInChI=1S/C28H26ClFN4O/c29-20-4-9-25-26(10-11-32-27(25)16-20)33-23-5-7-24(8-6-23)34-28(35)19-12-18(13-21(30)14-19)17-2-1-3-22(31)15-17/h1-4,9-16,23-24H,5-8,31H2,(H,32,33)(H,34,35)
InChIKeyMMAWIQTYVWWTDP-UHFFFAOYSA-N
MW488.99 g/mol
LogP6.43
Rot. Bonds5

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

3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide (PubChem CID 22641749) has the molecular formula C28H26ClFN4O and a molecular weight of 488.99 g/mol. Its IUPAC name is 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide.

Molecular Properties

Compound Name3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
PubChem CID22641749
Molecular FormulaC28H26ClFN4O
Molecular Weight488.99 g/mol
Exact Mass488.18
IUPAC Name3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide
SMILESNc1cccc(-c2cc(F)cc(C(=O)NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)c2)c1
InChIInChI=1S/C28H26ClFN4O/c29-20-4-9-25-26(10-11-32-27(25)16-20)33-23-5-7-24(8-6-23)34-28(35)19-12-18(13-21(30)14-19)17-2-1-3-22(31)15-17/h1-4,9-16,23-24H,5-8,31H2,(H,32,33)(H,34,35)
InChIKeyMMAWIQTYVWWTDP-UHFFFAOYSA-N
XLogP6.43
TPSA80.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.99
LogP ≤ 56.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
The IUPAC name of 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide (CID 22641749) is 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide.
What is the SMILES notation for 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
The canonical SMILES for 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide is Nc1cccc(-c2cc(F)cc(C(=O)NC3CCC(Nc4ccnc5cc(Cl)ccc45)CC3)c2)c1.
What is the InChIKey of 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
The InChIKey is MMAWIQTYVWWTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClFN4O/c29-20-4-9-25-26(10-11-32-27(25)16-20)33-23-5-7-24(8-6-23)34-28(35)19-12-18(13-21(30)14-19)17-2-1-3-22(31)15-17/h1-4,9-16,23-24H,5-8,31H2,(H,32,33)(H,34,35).
What are the key properties of 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide?
3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide has a molecular weight of 488.99 g/mol, XLogP of 6.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-N-[4-[(7-chloroquinolin-4-yl)amino]cyclohexyl]-5-fluorobenzamide is sourced from PubChem (CID 22641749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).