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

C24H22F5N5O — CID 123703538

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

(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123703538) has the molecular formula C24H22F5N5O and a molecular weight of 491.46 g/mol. Its IUPAC name is (4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: (4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• PubChem CID: 123703538
• Molecular Formula: C24H22F5N5O
• Molecular Weight: 491.46 g/mol
• Exact Mass: 491.17
• IUPAC Name: (4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
• SMILES: CC1CCCN(C(=O)c2cc(F)c(F)cc2-c2ncccn2)C1CNc1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C24H22F5N5O/c1-14-4-2-9-34(20(14)13-33-21-6-5-15(12-32-21)24(27,28)29)23(35)17-11-19(26)18(25)10-16(17)22-30-7-3-8-31-22/h3,5-8,10-12,14,20H,2,4,9,13H2,1H3,(H,32,33)
• InChIKey: HESYYKSASFCJTJ-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 71.01 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	491.46
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone (CID 123703538) is (4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone.

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

The canonical SMILES for (4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is CC1CCCN(C(=O)c2cc(F)c(F)cc2-c2ncccn2)C1CNc1ccc(C(F)(F)F)cn1.

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

The InChIKey is HESYYKSASFCJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O/c1-14-4-2-9-34(20(14)13-33-21-6-5-15(12-32-21)24(27,28)29)23(35)17-11-19(26)18(25)10-16(17)22-30-7-3-8-31-22/h3,5-8,10-12,14,20H,2,4,9,13H2,1H3,(H,32,33).

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

(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 491.46 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123703538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).