[5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone

C27H30F3N3O — CID 149117607

About [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone

[5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone (PubChem CID 149117607) has the molecular formula C27H30F3N3O and a molecular weight of 469.55 g/mol. Its IUPAC name is [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
• PubChem CID: 149117607
• Molecular Formula: C27H30F3N3O
• Molecular Weight: 469.55 g/mol
• Exact Mass: 469.23
• IUPAC Name: [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone
• SMILES: Cc1ccc(-c2ccn(C)c2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ccc(C(F)(F)F)cn2)c1
• InChI: InChI=1S/C27H30F3N3O/c1-18-6-10-23(20-12-14-32(3)17-20)24(15-18)26(34)33-13-4-5-19(2)25(33)11-9-22-8-7-21(16-31-22)27(28,29)30/h6-8,10,12,14-17,19,25H,4-5,9,11,13H2,1-3H3/t19-,25-/m1/s1
• InChIKey: QYWKGLPLQXZUGI-KBMIEXCESA-N
• XLogP: 6.29
• TPSA: 38.13 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.55
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

The IUPAC name of [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone (CID 149117607) is [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone.

What is the SMILES notation for [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

The canonical SMILES for [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone is Cc1ccc(-c2ccn(C)c2)c(C(=O)N2CCC[C@@H](C)[C@H]2CCc2ccc(C(F)(F)F)cn2)c1.

What is the InChIKey of [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

The InChIKey is QYWKGLPLQXZUGI-KBMIEXCESA-N. The full InChI is InChI=1S/C27H30F3N3O/c1-18-6-10-23(20-12-14-32(3)17-20)24(15-18)26(34)33-13-4-5-19(2)25(33)11-9-22-8-7-21(16-31-22)27(28,29)30/h6-8,10,12,14-17,19,25H,4-5,9,11,13H2,1-3H3/t19-,25-/m1/s1.

What are the key properties of [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone?

[5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone has a molecular weight of 469.55 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methyl-2-(1-methylpyrrol-3-yl)phenyl]-[(2R,3R)-3-methyl-2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]piperidin-1-yl]methanone is sourced from PubChem (CID 149117607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).