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

C20H23ClF2N2O3 — CID 118566606

IUPAC6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide
SMILESCOCCOc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C20H23ClF2N2O3/c1-27-10-11-28-17-5-2-14-16(25-17)4-3-15(21)18(14)19(26)24-12-13-6-8-20(22,23)9-7-13/h2-5,13H,6-12H2,1H3,(H,24,26)
InChIKeyVITAFGZXCYTNKU-UHFFFAOYSA-N
MW412.86 g/mol
LogP4.47
Rot. Bonds7

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

6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide (PubChem CID 118566606) has the molecular formula C20H23ClF2N2O3 and a molecular weight of 412.86 g/mol. Its IUPAC name is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide
PubChem CID118566606
Molecular FormulaC20H23ClF2N2O3
Molecular Weight412.86 g/mol
Exact Mass412.14
IUPAC Name6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide
SMILESCOCCOc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1
InChIInChI=1S/C20H23ClF2N2O3/c1-27-10-11-28-17-5-2-14-16(25-17)4-3-15(21)18(14)19(26)24-12-13-6-8-20(22,23)9-7-13/h2-5,13H,6-12H2,1H3,(H,24,26)
InChIKeyVITAFGZXCYTNKU-UHFFFAOYSA-N
XLogP4.47
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide?
The IUPAC name of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide (CID 118566606) is 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide.
What is the SMILES notation for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide?
The canonical SMILES for 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide is COCCOc1ccc2c(C(=O)NCC3CCC(F)(F)CC3)c(Cl)ccc2n1.
What is the InChIKey of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide?
The InChIKey is VITAFGZXCYTNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N2O3/c1-27-10-11-28-17-5-2-14-16(25-17)4-3-15(21)18(14)19(26)24-12-13-6-8-20(22,23)9-7-13/h2-5,13H,6-12H2,1H3,(H,24,26).
What are the key properties of 6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide?
6-chloro-N-[(4,4-difluorocyclohexyl)methyl]-2-(2-methoxyethoxy)quinoline-5-carboxamide has a molecular weight of 412.86 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 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-methoxyethoxy)quinoline-5-carboxamide is sourced from PubChem (CID 118566606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).