[4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol

C24H27F3N2O3 — CID 156814518

IUPAC[4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol
SMILESC/C(=C\C=C(/N)O[C@H]1CCN(c2ccc(-c3ccc(CO)cc3)cc2CO)C1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-16(24(25,26)27)2-9-23(28)32-21-10-11-29(13-21)22-8-7-19(12-20(22)15-31)18-5-3-17(14-30)4-6-18/h2-9,12,21,30-31H,10-11,13-15,28H2,1H3/b16-2+,23-9+/t21-/m0/s1
InChIKeyIHHHPGFYFISRSD-XJEKNGMDSA-N
MW448.49 g/mol
LogP4.24
Rot. Bonds7

About [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol

[4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol (PubChem CID 156814518) has the molecular formula C24H27F3N2O3 and a molecular weight of 448.49 g/mol. Its IUPAC name is [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol
PubChem CID156814518
Molecular FormulaC24H27F3N2O3
Molecular Weight448.49 g/mol
Exact Mass448.20
IUPAC Name[4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol
SMILESC/C(=C\C=C(/N)O[C@H]1CCN(c2ccc(-c3ccc(CO)cc3)cc2CO)C1)C(F)(F)F
InChIInChI=1S/C24H27F3N2O3/c1-16(24(25,26)27)2-9-23(28)32-21-10-11-29(13-21)22-8-7-19(12-20(22)15-31)18-5-3-17(14-30)4-6-18/h2-9,12,21,30-31H,10-11,13-15,28H2,1H3/b16-2+,23-9+/t21-/m0/s1
InChIKeyIHHHPGFYFISRSD-XJEKNGMDSA-N
XLogP4.24
TPSA78.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol?
The IUPAC name of [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol (CID 156814518) is [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol.
What is the SMILES notation for [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol?
The canonical SMILES for [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol is C/C(=C\C=C(/N)O[C@H]1CCN(c2ccc(-c3ccc(CO)cc3)cc2CO)C1)C(F)(F)F.
What is the InChIKey of [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol?
The InChIKey is IHHHPGFYFISRSD-XJEKNGMDSA-N. The full InChI is InChI=1S/C24H27F3N2O3/c1-16(24(25,26)27)2-9-23(28)32-21-10-11-29(13-21)22-8-7-19(12-20(22)15-31)18-5-3-17(14-30)4-6-18/h2-9,12,21,30-31H,10-11,13-15,28H2,1H3/b16-2+,23-9+/t21-/m0/s1.
What are the key properties of [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol?
[4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol has a molecular weight of 448.49 g/mol, XLogP of 4.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(3S)-3-[(1E,3E)-1-amino-5,5,5-trifluoro-4-methylpenta-1,3-dienoxy]pyrrolidin-1-yl]-3-(hydroxymethyl)phenyl]phenyl]methanol is sourced from PubChem (CID 156814518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).