[3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

C29H34F5N5O — CID 167042652

About [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone

[3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 167042652) has the molecular formula C29H34F5N5O and a molecular weight of 563.62 g/mol. Its IUPAC name is [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 167042652
• Molecular Formula: C29H34F5N5O
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.27
• IUPAC Name: [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• SMILES: C/C=C\C=N\C(=C(\C)CC)c1ccc(C)nc1C(=O)N1CC(F)(F)CC(C)C1CNc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C29H34F5N5O/c1-6-8-13-35-25(18(3)7-2)22-11-9-20(5)38-26(22)27(40)39-17-28(30,31)14-19(4)23(39)16-37-24-12-10-21(15-36-24)29(32,33)34/h6,8-13,15,19,23H,7,14,16-17H2,1-5H3,(H,36,37)/b8-6-,25-18-,35-13+
• InChIKey: OKMIZJOMAWCXAE-OYZXLWQZSA-N
• XLogP: 7.19
• TPSA: 70.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The IUPAC name of [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 167042652) is [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

What is the SMILES notation for [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The canonical SMILES for [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is C/C=C\C=N\C(=C(\C)CC)c1ccc(C)nc1C(=O)N1CC(F)(F)CC(C)C1CNc1ccc(C(F)(F)F)cn1.

What is the InChIKey of [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

The InChIKey is OKMIZJOMAWCXAE-OYZXLWQZSA-N. The full InChI is InChI=1S/C29H34F5N5O/c1-6-8-13-35-25(18(3)7-2)22-11-9-20(5)38-26(22)27(40)39-17-28(30,31)14-19(4)23(39)16-37-24-12-10-21(15-36-24)29(32,33)34/h6,8-13,15,19,23H,7,14,16-17H2,1-5H3,(H,36,37)/b8-6-,25-18-,35-13+.

What are the key properties of [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone?

[3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 563.62 g/mol, XLogP of 7.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(Z)-1-[[(Z)-but-2-enylidene]amino]-2-methylbut-1-enyl]-6-methyl-2-pyridinyl]-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 167042652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).