(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol

C27H31F6NO5 — CID 89279530

About (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol

(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol (PubChem CID 89279530) has the molecular formula C27H31F6NO5 and a molecular weight of 563.54 g/mol. Its IUPAC name is (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol.

Molecular Properties

• Compound Name: (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol
• PubChem CID: 89279530
• Molecular Formula: C27H31F6NO5
• Molecular Weight: 563.54 g/mol
• Exact Mass: 563.21
• IUPAC Name: (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol
• SMILES: CC1OC(CN2CC(O)(CO)CC[C@@]2(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)O1
• InChI: InChI=1S/C27H31F6NO5/c1-17(19-10-21(26(28,29)30)12-22(11-19)27(31,32)33)37-16-25(20-6-4-3-5-7-20)9-8-24(36,15-35)14-34(25)13-23-38-18(2)39-23/h3-7,10-12,17-18,23,35-36H,8-9,13-16H2,1-2H3/t17-,18?,23?,24?,25-/m1/s1
• InChIKey: QXEOHFMMKLKVLG-YVLMSGQHSA-N
• XLogP: 5.24
• TPSA: 71.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol?

The IUPAC name of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol (CID 89279530) is (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol.

What is the SMILES notation for (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol?

The canonical SMILES for (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol is CC1OC(CN2CC(O)(CO)CC[C@@]2(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc2)O1.

What is the InChIKey of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol?

The InChIKey is QXEOHFMMKLKVLG-YVLMSGQHSA-N. The full InChI is InChI=1S/C27H31F6NO5/c1-17(19-10-21(26(28,29)30)12-22(11-19)27(31,32)33)37-16-25(20-6-4-3-5-7-20)9-8-24(36,15-35)14-34(25)13-23-38-18(2)39-23/h3-7,10-12,17-18,23,35-36H,8-9,13-16H2,1-2H3/t17-,18?,23?,24?,25-/m1/s1.

What are the key properties of (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol?

(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol has a molecular weight of 563.54 g/mol, XLogP of 5.24, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-(hydroxymethyl)-1-[(4-methyl-1,3-dioxetan-2-yl)methyl]-6-phenylpiperidin-3-ol is sourced from PubChem (CID 89279530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).