(3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate

C29H33F6NO4 — CID 140695122

About (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate

(3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate (PubChem CID 140695122) has the molecular formula C29H33F6NO4 and a molecular weight of 573.57 g/mol. Its IUPAC name is (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate.

Molecular Properties

• Compound Name: (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate
• PubChem CID: 140695122
• Molecular Formula: C29H33F6NO4
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.23
• IUPAC Name: (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate
• SMILES: C[C@@H](OC1OCC[C@@H](C[NH+]2CCC[C@@](C)(C(=O)[O-])C2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C29H33F6NO4/c1-18(21-13-22(28(30,31)32)15-23(14-21)29(33,34)35)40-25-24(19-7-4-3-5-8-19)20(9-12-39-25)16-36-11-6-10-27(2,17-36)26(37)38/h3-5,7-8,13-15,18,20,24-25H,6,9-12,16-17H2,1-2H3,(H,37,38)/t18-,20+,24?,25?,27-/m1/s1
• InChIKey: DEVBRUIUAKTDPI-ZKRLMYPUSA-N
• XLogP: 4.38
• TPSA: 63.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate?

The IUPAC name of (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate (CID 140695122) is (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate.

What is the SMILES notation for (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate?

The canonical SMILES for (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate is C[C@@H](OC1OCC[C@@H](C[NH+]2CCC[C@@](C)(C(=O)[O-])C2)C1c1ccccc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate?

The InChIKey is DEVBRUIUAKTDPI-ZKRLMYPUSA-N. The full InChI is InChI=1S/C29H33F6NO4/c1-18(21-13-22(28(30,31)32)15-23(14-21)29(33,34)35)40-25-24(19-7-4-3-5-8-19)20(9-12-39-25)16-36-11-6-10-27(2,17-36)26(37)38/h3-5,7-8,13-15,18,20,24-25H,6,9-12,16-17H2,1-2H3,(H,37,38)/t18-,20+,24?,25?,27-/m1/s1.

What are the key properties of (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate?

(3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate has a molecular weight of 573.57 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[(3R,4R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-phenyloxan-4-yl]methyl]-3-methylpiperidin-1-ium-3-carboxylate is sourced from PubChem (CID 140695122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).