N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide

C25H25ClF2N4O2 — CID 88952781

About N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide

N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide (PubChem CID 88952781) has the molecular formula C25H25ClF2N4O2 and a molecular weight of 486.95 g/mol. Its IUPAC name is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide.

Molecular Properties

• Compound Name: N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide
• PubChem CID: 88952781
• Molecular Formula: C25H25ClF2N4O2
• Molecular Weight: 486.95 g/mol
• Exact Mass: 486.16
• IUPAC Name: N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide
• SMILES: C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)C(F)F)cccc12)N(C)C
• InChI: InChI=1S/C25H25ClF2N4O2/c1-5-7-21(32(3)4)18-10-15(2)31-23-17(18)8-6-9-22(23)34-14-19-16(11-29-13-20(19)26)12-30-25(33)24(27)28/h5-11,13,24H,1,12,14H2,2-4H3,(H,30,33)/b21-7-
• InChIKey: RYCVNVUJVWVCSP-YXSASFKJSA-N
• XLogP: 5.14
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.95
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide?

The IUPAC name of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide (CID 88952781) is N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide.

What is the SMILES notation for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide?

The canonical SMILES for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide is C=C/C=C(/c1cc(C)nc2c(OCc3c(Cl)cncc3CNC(=O)C(F)F)cccc12)N(C)C.

What is the InChIKey of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide?

The InChIKey is RYCVNVUJVWVCSP-YXSASFKJSA-N. The full InChI is InChI=1S/C25H25ClF2N4O2/c1-5-7-21(32(3)4)18-10-15(2)31-23-17(18)8-6-9-22(23)34-14-19-16(11-29-13-20(19)26)12-30-25(33)24(27)28/h5-11,13,24H,1,12,14H2,2-4H3,(H,30,33)/b21-7-.

What are the key properties of N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide?

N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide has a molecular weight of 486.95 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-chloro-4-[[4-[(1Z)-1-(dimethylamino)buta-1,3-dienyl]-2-methylquinolin-8-yl]oxymethyl]-3-pyridinyl]methyl]-2,2-difluoroacetamide is sourced from PubChem (CID 88952781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).