5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one

C24H22F3N5O3S — CID 167479218

About 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one

5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 167479218) has the molecular formula C24H22F3N5O3S and a molecular weight of 517.53 g/mol. Its IUPAC name is 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

• Compound Name: 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
• PubChem CID: 167479218
• Molecular Formula: C24H22F3N5O3S
• Molecular Weight: 517.53 g/mol
• Exact Mass: 517.14
• IUPAC Name: 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one
• SMILES: O=c1[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc2[nH]1
• InChI: InChI=1S/C24H22F3N5O3S/c25-24(26,27)17-4-8-22(28-14-17)29-18-9-11-32(12-10-18)36(34,35)19-5-1-15(2-6-19)16-3-7-20-21(13-16)31-23(33)30-20/h1-8,13-14,18H,9-12H2,(H,28,29)(H2,30,31,33)
• InChIKey: LQHFWLVPEAUAND-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 110.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.53
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one?

The IUPAC name of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one (CID 167479218) is 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one.

What is the SMILES notation for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one?

The canonical SMILES for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(-c3ccc(S(=O)(=O)N4CCC(Nc5ccc(C(F)(F)F)cn5)CC4)cc3)cc2[nH]1.

What is the InChIKey of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one?

The InChIKey is LQHFWLVPEAUAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O3S/c25-24(26,27)17-4-8-22(28-14-17)29-18-9-11-32(12-10-18)36(34,35)19-5-1-15(2-6-19)16-3-7-20-21(13-16)31-23(33)30-20/h1-8,13-14,18H,9-12H2,(H,28,29)(H2,30,31,33).

What are the key properties of 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one?

5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 517.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 167479218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).