5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile

C19H16F4N2O5S — CID 134378374

IUPAC5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(F)ccc1S(=O)(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)[C@](O)(CO)C1
InChIInChI=1S/C19H16F4N2O5S/c20-14-3-6-16(12(7-14)8-24)31(28,29)25-9-17(18(27,10-25)11-26)30-15-4-1-13(2-5-15)19(21,22)23/h1-7,17,26-27H,9-11H2/t17?,18-/m1/s1
InChIKeySPWWNFPEVFBWFI-QRWMCTBCSA-N
MW460.41 g/mol
LogP1.89
Rot. Bonds5

About 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile

5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile (PubChem CID 134378374) has the molecular formula C19H16F4N2O5S and a molecular weight of 460.41 g/mol. Its IUPAC name is 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
PubChem CID134378374
Molecular FormulaC19H16F4N2O5S
Molecular Weight460.41 g/mol
Exact Mass460.07
IUPAC Name5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1cc(F)ccc1S(=O)(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)[C@](O)(CO)C1
InChIInChI=1S/C19H16F4N2O5S/c20-14-3-6-16(12(7-14)8-24)31(28,29)25-9-17(18(27,10-25)11-26)30-15-4-1-13(2-5-15)19(21,22)23/h1-7,17,26-27H,9-11H2/t17?,18-/m1/s1
InChIKeySPWWNFPEVFBWFI-QRWMCTBCSA-N
XLogP1.89
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile (CID 134378374) is 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile is N#Cc1cc(F)ccc1S(=O)(=O)N1CC(Oc2ccc(C(F)(F)F)cc2)[C@](O)(CO)C1.
What is the InChIKey of 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
The InChIKey is SPWWNFPEVFBWFI-QRWMCTBCSA-N. The full InChI is InChI=1S/C19H16F4N2O5S/c20-14-3-6-16(12(7-14)8-24)31(28,29)25-9-17(18(27,10-25)11-26)30-15-4-1-13(2-5-15)19(21,22)23/h1-7,17,26-27H,9-11H2/t17?,18-/m1/s1.
What are the key properties of 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile?
5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile has a molecular weight of 460.41 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(3R)-3-hydroxy-3-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 134378374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).