2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one

C24H27F5N6O — CID 174004366

About 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one

2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one (PubChem CID 174004366) has the molecular formula C24H27F5N6O and a molecular weight of 510.51 g/mol. Its IUPAC name is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one.

Molecular Properties

• Compound Name: 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one
• PubChem CID: 174004366
• Molecular Formula: C24H27F5N6O
• Molecular Weight: 510.51 g/mol
• Exact Mass: 510.22
• IUPAC Name: 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one
• SMILES: C/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)cn1)c1ccc(C)cc1
• InChI: InChI=1S/C24H27F5N6O/c1-14-4-6-16(7-5-14)18(11-31-3)20(30)21(36)35-13-23(25,26)8-15(2)19(35)12-34-22-32-9-17(10-33-22)24(27,28)29/h4-7,9-11,15,19H,8,12-13,30H2,1-3H3,(H,32,33,34)/b20-18?,31-11+/t15-,19?/m1/s1
• InChIKey: JFGLVSJWTMFCHN-ZXRKZQJESA-N
• XLogP: 4.16
• TPSA: 96.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.51
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one?

The IUPAC name of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one (CID 174004366) is 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one.

What is the SMILES notation for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one?

The canonical SMILES for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one is C/N=C/C(=C(N)C(=O)N1CC(F)(F)C[C@@H](C)C1CNc1ncc(C(F)(F)F)cn1)c1ccc(C)cc1.

What is the InChIKey of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one?

The InChIKey is JFGLVSJWTMFCHN-ZXRKZQJESA-N. The full InChI is InChI=1S/C24H27F5N6O/c1-14-4-6-16(7-5-14)18(11-31-3)20(30)21(36)35-13-23(25,26)8-15(2)19(35)12-34-22-32-9-17(10-33-22)24(27,28)29/h4-7,9-11,15,19H,8,12-13,30H2,1-3H3,(H,32,33,34)/b20-18?,31-11+/t15-,19?/m1/s1.

What are the key properties of 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one?

2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one has a molecular weight of 510.51 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-(4-methylphenyl)but-2-en-1-one is sourced from PubChem (CID 174004366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).