(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal

C27H28F7NO3 — CID 155071035

About (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal

(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal (PubChem CID 155071035) has the molecular formula C27H28F7NO3 and a molecular weight of 547.51 g/mol. Its IUPAC name is (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal.

Molecular Properties

• Compound Name: (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal
• PubChem CID: 155071035
• Molecular Formula: C27H28F7NO3
• Molecular Weight: 547.51 g/mol
• Exact Mass: 547.20
• IUPAC Name: (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal
• SMILES: O=CC(CO)[C@H](c1cccc(OCC2(F)CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1
• InChI: InChI=1S/C27H28F7NO3/c28-25(16-38-22-3-1-2-18(11-22)24(17-4-5-17)20(13-36)14-37)8-9-35(15-25)12-19-10-21(26(29,30)31)6-7-23(19)27(32,33)34/h1-3,6-7,10-11,13,17,20,24,37H,4-5,8-9,12,14-16H2/t20?,24-,25?/m0/s1
• InChIKey: BUGNTPHJTRHQQJ-SILAFFCESA-N
• XLogP: 6.02
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.51
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal?

The IUPAC name of (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal (CID 155071035) is (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal.

What is the SMILES notation for (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal?

The canonical SMILES for (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal is O=CC(CO)[C@H](c1cccc(OCC2(F)CCN(Cc3cc(C(F)(F)F)ccc3C(F)(F)F)C2)c1)C1CC1.

What is the InChIKey of (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal?

The InChIKey is BUGNTPHJTRHQQJ-SILAFFCESA-N. The full InChI is InChI=1S/C27H28F7NO3/c28-25(16-38-22-3-1-2-18(11-22)24(17-4-5-17)20(13-36)14-37)8-9-35(15-25)12-19-10-21(26(29,30)31)6-7-23(19)27(32,33)34/h1-3,6-7,10-11,13,17,20,24,37H,4-5,8-9,12,14-16H2/t20?,24-,25?/m0/s1.

What are the key properties of (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal?

(3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal has a molecular weight of 547.51 g/mol, XLogP of 6.02, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[3-[[1-[[2,5-bis(trifluoromethyl)phenyl]methyl]-3-fluoropyrrolidin-3-yl]methoxy]phenyl]-3-cyclopropyl-2-(hydroxymethyl)propanal is sourced from PubChem (CID 155071035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).