(1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol

C25H25F3N2O4 — CID 86272843

IUPAC(1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CC[C@H](O)C3)cc2)n1
InChIInChI=1S/C25H25F3N2O4/c26-25(27,28)18-6-9-24(17(12-18)13-30-11-10-19(32)14-30)34-20-7-4-16(5-8-20)21-2-1-3-22(29-21)23(33)15-31/h1-9,12,19,23,31-33H,10-11,13-15H2/t19-,23+/m0/s1
InChIKeyZFVBSSGKRWPBQW-WMZHIEFXSA-N
MW474.48 g/mol
LogP4.15
Rot. Bonds7

About (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol

(1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol (PubChem CID 86272843) has the molecular formula C25H25F3N2O4 and a molecular weight of 474.48 g/mol. Its IUPAC name is (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
PubChem CID86272843
Molecular FormulaC25H25F3N2O4
Molecular Weight474.48 g/mol
Exact Mass474.18
IUPAC Name(1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol
SMILESOC[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CC[C@H](O)C3)cc2)n1
InChIInChI=1S/C25H25F3N2O4/c26-25(27,28)18-6-9-24(17(12-18)13-30-11-10-19(32)14-30)34-20-7-4-16(5-8-20)21-2-1-3-22(29-21)23(33)15-31/h1-9,12,19,23,31-33H,10-11,13-15H2/t19-,23+/m0/s1
InChIKeyZFVBSSGKRWPBQW-WMZHIEFXSA-N
XLogP4.15
TPSA86.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.48
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol (CID 86272843) is (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol is OC[C@@H](O)c1cccc(-c2ccc(Oc3ccc(C(F)(F)F)cc3CN3CC[C@H](O)C3)cc2)n1.
What is the InChIKey of (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
The InChIKey is ZFVBSSGKRWPBQW-WMZHIEFXSA-N. The full InChI is InChI=1S/C25H25F3N2O4/c26-25(27,28)18-6-9-24(17(12-18)13-30-11-10-19(32)14-30)34-20-7-4-16(5-8-20)21-2-1-3-22(29-21)23(33)15-31/h1-9,12,19,23,31-33H,10-11,13-15H2/t19-,23+/m0/s1.
What are the key properties of (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol?
(1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol has a molecular weight of 474.48 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[6-[4-[2-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]phenyl]-2-pyridinyl]ethane-1,2-diol is sourced from PubChem (CID 86272843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).