[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone

C24H24F5N5O — CID 146799879

About [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone

[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (PubChem CID 146799879) has the molecular formula C24H24F5N5O and a molecular weight of 493.48 g/mol. Its IUPAC name is [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.

Molecular Properties

• Compound Name: [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
• PubChem CID: 146799879
• Molecular Formula: C24H24F5N5O
• Molecular Weight: 493.48 g/mol
• Exact Mass: 493.19
• IUPAC Name: [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone
• SMILES: CC1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccccc2)C1CNc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C24H24F5N5O/c1-15-10-23(25,26)14-34(19(15)12-31-20-9-8-17(11-30-20)24(27,28)29)22(35)21-18(13-33(2)32-21)16-6-4-3-5-7-16/h3-9,11,13,15,19H,10,12,14H2,1-2H3,(H,30,31)
• InChIKey: RXRNGLQVMMCDBB-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 63.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

The IUPAC name of [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone (CID 146799879) is [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone.

What is the SMILES notation for [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

The canonical SMILES for [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is CC1CC(F)(F)CN(C(=O)c2nn(C)cc2-c2ccccc2)C1CNc1ccc(C(F)(F)F)cn1.

What is the InChIKey of [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

The InChIKey is RXRNGLQVMMCDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5N5O/c1-15-10-23(25,26)14-34(19(15)12-31-20-9-8-17(11-30-20)24(27,28)29)22(35)21-18(13-33(2)32-21)16-6-4-3-5-7-16/h3-9,11,13,15,19H,10,12,14H2,1-2H3,(H,30,31).

What are the key properties of [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone?

[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone has a molecular weight of 493.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]-(1-methyl-4-phenylpyrazol-3-yl)methanone is sourced from PubChem (CID 146799879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).