2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid

C29H32F6N2O4 — CID 87795141

About 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid

2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid (PubChem CID 87795141) has the molecular formula C29H32F6N2O4 and a molecular weight of 586.57 g/mol. Its IUPAC name is 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid
• PubChem CID: 87795141
• Molecular Formula: C29H32F6N2O4
• Molecular Weight: 586.57 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid
• SMILES: C[C@@H](O[C@H]1CCN(C(=O)C2CCN(CC(=O)O)CC2)CC1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H32F6N2O4/c1-18(21-13-22(28(30,31)32)15-23(14-21)29(33,34)35)41-25-9-12-37(16-24(25)19-5-3-2-4-6-19)27(40)20-7-10-36(11-8-20)17-26(38)39/h2-6,13-15,18,20,24-25H,7-12,16-17H2,1H3,(H,38,39)/t18-,24?,25+/m1/s1
• InChIKey: BRQUKUVGBDQRHA-HPTJLLMFSA-N
• XLogP: 5.98
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.57
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid?

The IUPAC name of 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid (CID 87795141) is 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid?

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

What is the InChIKey of 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid?

The InChIKey is BRQUKUVGBDQRHA-HPTJLLMFSA-N. The full InChI is InChI=1S/C29H32F6N2O4/c1-18(21-13-22(28(30,31)32)15-23(14-21)29(33,34)35)41-25-9-12-37(16-24(25)19-5-3-2-4-6-19)27(40)20-7-10-36(11-8-20)17-26(38)39/h2-6,13-15,18,20,24-25H,7-12,16-17H2,1H3,(H,38,39)/t18-,24?,25+/m1/s1.

What are the key properties of 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid?

2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid has a molecular weight of 586.57 g/mol, XLogP of 5.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(3R,4S)-4-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenylpiperidine-1-carbonyl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 87795141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).