3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide

C25H32F6N2O3 — CID 162552032

About 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide

3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide (PubChem CID 162552032) has the molecular formula C25H32F6N2O3 and a molecular weight of 522.53 g/mol. Its IUPAC name is 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide.

Molecular Properties

• Compound Name: 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide
• PubChem CID: 162552032
• Molecular Formula: C25H32F6N2O3
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.23
• IUPAC Name: 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide
• SMILES: C/C=C\C=C(/C)[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(O)(CCC(N)=O)CN1
• InChI: InChI=1S/C25H32F6N2O3/c1-4-5-6-16(2)23(10-9-22(35,14-33-23)8-7-21(32)34)15-36-17(3)18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h4-6,11-13,17,33,35H,7-10,14-15H2,1-3H3,(H2,32,34)/b5-4-,16-6+/t17-,22?,23-/m1/s1
• InChIKey: XBFBAZORPRBFAM-RUYIRTCKSA-N
• XLogP: 5.44
• TPSA: 84.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide?

The IUPAC name of 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide (CID 162552032) is 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide.

What is the SMILES notation for 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide?

The canonical SMILES for 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide is C/C=C\C=C(/C)[C@]1(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCC(O)(CCC(N)=O)CN1.

What is the InChIKey of 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide?

The InChIKey is XBFBAZORPRBFAM-RUYIRTCKSA-N. The full InChI is InChI=1S/C25H32F6N2O3/c1-4-5-6-16(2)23(10-9-22(35,14-33-23)8-7-21(32)34)15-36-17(3)18-11-19(24(26,27)28)13-20(12-18)25(29,30)31/h4-6,11-13,17,33,35H,7-10,14-15H2,1-3H3,(H2,32,34)/b5-4-,16-6+/t17-,22?,23-/m1/s1.

What are the key properties of 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide?

3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide has a molecular weight of 522.53 g/mol, XLogP of 5.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-[(2E,4Z)-hexa-2,4-dien-2-yl]-3-hydroxypiperidin-3-yl]propanamide is sourced from PubChem (CID 162552032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).