6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide

C20H24ClF2N3O2 — CID 118566610

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide
SMILESCOCCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C20H24ClF2N3O2/c1-28-11-10-24-17-5-2-14-16(26-17)4-3-15(21)18(14)19(27)25-12-13-6-8-20(22,23)9-7-13/h2-5,13H,6-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyFSZBWUFOVGIKHN-UHFFFAOYSA-N
MW411.88 g/mol
LogP4.50
Rot. Bonds7

About 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide (PubChem CID 118566610) has the molecular formula C20H24ClF2N3O2 and a molecular weight of 411.88 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide
PubChem CID118566610
Molecular FormulaC20H24ClF2N3O2
Molecular Weight411.88 g/mol
Exact Mass411.15
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide
SMILESCOCCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C20H24ClF2N3O2/c1-28-11-10-24-17-5-2-14-16(26-17)4-3-15(21)18(14)19(27)25-12-13-6-8-20(22,23)9-7-13/h2-5,13H,6-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyFSZBWUFOVGIKHN-UHFFFAOYSA-N
XLogP4.50
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide (CID 118566610) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide is COCCNc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide?
The InChIKey is FSZBWUFOVGIKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N3O2/c1-28-11-10-24-17-5-2-14-16(26-17)4-3-15(21)18(14)19(27)25-12-13-6-8-20(22,23)9-7-13/h2-5,13H,6-12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide has a molecular weight of 411.88 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethylamino)quinoline-5-carboxamide is sourced from PubChem (CID 118566610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).