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

C35H34F6N4O4 — CID 127046831

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

4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 127046831) has the molecular formula C35H34F6N4O4 and a molecular weight of 688.67 g/mol. Its IUPAC name is 4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile
• PubChem CID: 127046831
• Molecular Formula: C35H34F6N4O4
• Molecular Weight: 688.67 g/mol
• Exact Mass: 688.25
• IUPAC Name: 4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile
• SMILES: CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1
• InChI: InChI=1S/C35H34F6N4O4/c1-2-4-30-33(49-27-11-7-24(8-12-27)34(36,37)38,16-3-18-45(30)31(46)28-22-43-17-13-29(28)35(39,40)41)32(47)44-19-14-26(15-20-44)48-25-9-5-23(21-42)6-10-25/h5-13,17,22,26,30H,2-4,14-16,18-20H2,1H3/t30-,33+/m1/s1
• InChIKey: GICTUKWUBASJMJ-NDKRRWIDSA-N
• XLogP: 7.28
• TPSA: 95.76 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.67
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile (CID 127046831) is 4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile.

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

The canonical SMILES for 4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2ccc(C#N)cc2)CC1.

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

The InChIKey is GICTUKWUBASJMJ-NDKRRWIDSA-N. The full InChI is InChI=1S/C35H34F6N4O4/c1-2-4-30-33(49-27-11-7-24(8-12-27)34(36,37)38,16-3-18-45(30)31(46)28-22-43-17-13-29(28)35(39,40)41)32(47)44-19-14-26(15-20-44)48-25-9-5-23(21-42)6-10-25/h5-13,17,22,26,30H,2-4,14-16,18-20H2,1H3/t30-,33+/m1/s1.

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

4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 688.67 g/mol, XLogP of 7.28, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 127046831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).