2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one

C24H24ClF5N4O2 — CID 147987140

About 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one

2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one (PubChem CID 147987140) has the molecular formula C24H24ClF5N4O2 and a molecular weight of 530.93 g/mol. Its IUPAC name is 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one.

Molecular Properties

• Compound Name: 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one
• PubChem CID: 147987140
• Molecular Formula: C24H24ClF5N4O2
• Molecular Weight: 530.93 g/mol
• Exact Mass: 530.15
• IUPAC Name: 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one
• SMILES: C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1COc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1
• InChI: InChI=1S/C24H24ClF5N4O2/c1-14-9-23(26,27)13-34(19(14)12-36-20-8-5-16(10-33-20)24(28,29)30)22(35)21(31)18(11-32-2)15-3-6-17(25)7-4-15/h3-8,10-11,14,19H,9,12-13,31H2,1-2H3/b21-18?,32-11+
• InChIKey: ILSOMGOTYJUNEG-IRNABBPYSA-N
• XLogP: 5.08
• TPSA: 80.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.93
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

The IUPAC name of 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one (CID 147987140) is 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one.

What is the SMILES notation for 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

The canonical SMILES for 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)CC(C)C1COc1ccc(C(F)(F)F)cn1)c1ccc(Cl)cc1.

What is the InChIKey of 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

The InChIKey is ILSOMGOTYJUNEG-IRNABBPYSA-N. The full InChI is InChI=1S/C24H24ClF5N4O2/c1-14-9-23(26,27)13-34(19(14)12-36-20-8-5-16(10-33-20)24(28,29)30)22(35)21(31)18(11-32-2)15-3-6-17(25)7-4-15/h3-8,10-11,14,19H,9,12-13,31H2,1-2H3/b21-18?,32-11+.

What are the key properties of 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one?

2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one has a molecular weight of 530.93 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(4-chlorophenyl)-1-[5,5-difluoro-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]-4-methyliminobut-2-en-1-one is sourced from PubChem (CID 147987140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).