[(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

C34H37F6N5O4 — CID 127046503

About [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone

[(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (PubChem CID 127046503) has the molecular formula C34H37F6N5O4 and a molecular weight of 693.69 g/mol. Its IUPAC name is [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• PubChem CID: 127046503
• Molecular Formula: C34H37F6N5O4
• Molecular Weight: 693.69 g/mol
• Exact Mass: 693.27
• IUPAC Name: [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(CN)n2)CC1
• InChI: InChI=1S/C34H37F6N5O4/c1-2-5-28-32(49-25-10-8-22(9-11-25)33(35,36)37,15-4-17-45(28)30(46)26-21-42-16-12-27(26)34(38,39)40)31(47)44-18-13-24(14-19-44)48-29-7-3-6-23(20-41)43-29/h3,6-12,16,21,24,28H,2,4-5,13-15,17-20,41H2,1H3/t28-,32+/m1/s1
• InChIKey: VJMLSEYIFUGJLR-NSJVFKKDSA-N
• XLogP: 6.27
• TPSA: 110.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The IUPAC name of [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone (CID 127046503) is [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone.

What is the SMILES notation for [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The canonical SMILES for [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(CN)n2)CC1.

What is the InChIKey of [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

The InChIKey is VJMLSEYIFUGJLR-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H37F6N5O4/c1-2-5-28-32(49-25-10-8-22(9-11-25)33(35,36)37,15-4-17-45(28)30(46)26-21-42-16-12-27(26)34(38,39)40)31(47)44-18-13-24(14-19-44)48-29-7-3-6-23(20-41)43-29/h3,6-12,16,21,24,28H,2,4-5,13-15,17-20,41H2,1H3/t28-,32+/m1/s1.

What are the key properties of [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone?

[(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone has a molecular weight of 693.69 g/mol, XLogP of 6.27, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[4-[[6-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone is sourced from PubChem (CID 127046503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).