2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile

C34H33F6N5O4 — CID 127046501

About 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile

2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile (PubChem CID 127046501) has the molecular formula C34H33F6N5O4 and a molecular weight of 689.66 g/mol. Its IUPAC name is 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile
• PubChem CID: 127046501
• Molecular Formula: C34H33F6N5O4
• Molecular Weight: 689.66 g/mol
• Exact Mass: 689.24
• IUPAC Name: 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cc(C#N)ccn2)CC1
• InChI: InChI=1S/C34H33F6N5O4/c1-2-4-28-32(49-25-7-5-23(6-8-25)33(35,36)37,13-3-16-45(28)30(46)26-21-42-14-10-27(26)34(38,39)40)31(47)44-17-11-24(12-18-44)48-29-19-22(20-41)9-15-43-29/h5-10,14-15,19,21,24,28H,2-4,11-13,16-18H2,1H3/t28-,32+/m1/s1
• InChIKey: QDDIHFWHAYYHEQ-NSJVFKKDSA-N
• XLogP: 6.68
• TPSA: 108.65 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.66
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile?

The IUPAC name of 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile (CID 127046501) is 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile.

What is the SMILES notation for 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile?

The canonical SMILES for 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cc(C#N)ccn2)CC1.

What is the InChIKey of 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile?

The InChIKey is QDDIHFWHAYYHEQ-NSJVFKKDSA-N. The full InChI is InChI=1S/C34H33F6N5O4/c1-2-4-28-32(49-25-7-5-23(6-8-25)33(35,36)37,13-3-16-45(28)30(46)26-21-42-14-10-27(26)34(38,39)40)31(47)44-17-11-24(12-18-44)48-29-19-22(20-41)9-15-43-29/h5-10,14-15,19,21,24,28H,2-4,11-13,16-18H2,1H3/t28-,32+/m1/s1.

What are the key properties of 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile?

2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile has a molecular weight of 689.66 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile is sourced from PubChem (CID 127046501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).