N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide

C32H32F3N5O3 — CID 162585061

About N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide

N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide (PubChem CID 162585061) has the molecular formula C32H32F3N5O3 and a molecular weight of 591.63 g/mol. Its IUPAC name is N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide.

Molecular Properties

• Compound Name: N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide
• PubChem CID: 162585061
• Molecular Formula: C32H32F3N5O3
• Molecular Weight: 591.63 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide
• SMILES: C/C=C(CNC(C)=O)\C(=N/C)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12
• InChI: InChI=1S/C32H32F3N5O3/c1-6-22(16-38-21(4)41)29(36-5)24-15-20(3)39-30-23(24)9-7-11-28(30)43-18-25-19(2)12-13-37-27(25)17-40-14-8-10-26(31(40)42)32(33,34)35/h6-15H,16-18H2,1-5H3,(H,38,41)/b22-6-,36-29+
• InChIKey: XPXALRLYQZQYHT-LAIZTGHNSA-N
• XLogP: 5.56
• TPSA: 98.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.63
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide?

The IUPAC name of N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide (CID 162585061) is N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide.

What is the SMILES notation for N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide?

The canonical SMILES for N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide is C/C=C(CNC(C)=O)\C(=N/C)c1cc(C)nc2c(OCc3c(C)ccnc3Cn3cccc(C(F)(F)F)c3=O)cccc12.

What is the InChIKey of N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide?

The InChIKey is XPXALRLYQZQYHT-LAIZTGHNSA-N. The full InChI is InChI=1S/C32H32F3N5O3/c1-6-22(16-38-21(4)41)29(36-5)24-15-20(3)39-30-23(24)9-7-11-28(30)43-18-25-19(2)12-13-37-27(25)17-40-14-8-10-26(31(40)42)32(33,34)35/h6-15H,16-18H2,1-5H3,(H,38,41)/b22-6-,36-29+.

What are the key properties of N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide?

N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide has a molecular weight of 591.63 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-2-[N-methyl-C-[2-methyl-8-[[4-methyl-2-[[2-oxo-3-(trifluoromethyl)-1-pyridinyl]methyl]-3-pyridinyl]methoxy]quinolin-4-yl]carbonimidoyl]but-2-enyl]acetamide is sourced from PubChem (CID 162585061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).