(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol

C24H30F2N2O3 — CID 28961236

IUPAC(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
SMILESOC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C24H30F2N2O3/c25-19-7-3-17(4-8-19)13-27(14-18-5-9-20(26)10-6-18)15-21-23(28-11-1-2-12-28)24(30)22(16-29)31-21/h3-10,21-24,29-30H,1-2,11-16H2/t21-,22+,23+,24-/m1/s1
InChIKeyNGOPKELIGFTSCU-NAVOZUGXSA-N
MW432.51 g/mol
LogP2.55
Rot. Bonds8

About (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol

(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol (PubChem CID 28961236) has the molecular formula C24H30F2N2O3 and a molecular weight of 432.51 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
PubChem CID28961236
Molecular FormulaC24H30F2N2O3
Molecular Weight432.51 g/mol
Exact Mass432.22
IUPAC Name(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
SMILESOC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C24H30F2N2O3/c25-19-7-3-17(4-8-19)13-27(14-18-5-9-20(26)10-6-18)15-21-23(28-11-1-2-12-28)24(30)22(16-29)31-21/h3-10,21-24,29-30H,1-2,11-16H2/t21-,22+,23+,24-/m1/s1
InChIKeyNGOPKELIGFTSCU-NAVOZUGXSA-N
XLogP2.55
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.51
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol (CID 28961236) is (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol is OC[C@@H]1O[C@H](CN(Cc2ccc(F)cc2)Cc2ccc(F)cc2)[C@H](N2CCCC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
The InChIKey is NGOPKELIGFTSCU-NAVOZUGXSA-N. The full InChI is InChI=1S/C24H30F2N2O3/c25-19-7-3-17(4-8-19)13-27(14-18-5-9-20(26)10-6-18)15-21-23(28-11-1-2-12-28)24(30)22(16-29)31-21/h3-10,21-24,29-30H,1-2,11-16H2/t21-,22+,23+,24-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
(2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol has a molecular weight of 432.51 g/mol, XLogP of 2.55, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[bis[(4-fluorophenyl)methyl]amino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol is sourced from PubChem (CID 28961236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).