1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one

C31H34F6N4O4 — CID 86606049

About 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one

1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one (PubChem CID 86606049) has the molecular formula C31H34F6N4O4 and a molecular weight of 640.63 g/mol. Its IUPAC name is 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one.

Molecular Properties

• Compound Name: 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one
• PubChem CID: 86606049
• Molecular Formula: C31H34F6N4O4
• Molecular Weight: 640.63 g/mol
• Exact Mass: 640.25
• IUPAC Name: 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one
• SMILES: C[C@@H](O[C@H]1CCN(C(=O)C2CCN(C(=O)N3CCNC3=O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C31H34F6N4O4/c1-19(22-15-23(30(32,33)34)17-24(16-22)31(35,36)37)45-26-9-13-40(18-25(26)20-5-3-2-4-6-20)27(42)21-7-11-39(12-8-21)29(44)41-14-10-38-28(41)43/h2-6,15-17,19,21,25-26H,7-14,18H2,1H3,(H,38,43)/t19-,25?,26+/m1/s1
• InChIKey: CAEYZLJJYNYQGA-KCLXCVNFSA-N
• XLogP: 6.04
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.63
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one?

The IUPAC name of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one (CID 86606049) is 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one.

What is the SMILES notation for 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one?

The canonical SMILES for 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one is C[C@@H](O[C@H]1CCN(C(=O)C2CCN(C(=O)N3CCNC3=O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one?

The InChIKey is CAEYZLJJYNYQGA-KCLXCVNFSA-N. The full InChI is InChI=1S/C31H34F6N4O4/c1-19(22-15-23(30(32,33)34)17-24(16-22)31(35,36)37)45-26-9-13-40(18-25(26)20-5-3-2-4-6-20)27(42)21-7-11-39(12-8-21)29(44)41-14-10-38-28(41)43/h2-6,15-17,19,21,25-26H,7-14,18H2,1H3,(H,38,43)/t19-,25?,26+/m1/s1.

What are the key properties of 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one?

1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one has a molecular weight of 640.63 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidine-1-carbonyl]imidazolidin-2-one is sourced from PubChem (CID 86606049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).