4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile

C20H19F3N2O — CID 97318501

IUPAC4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC[C@@H](COCc3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)18-10-16(11-24)6-7-19(18)25-9-8-17(12-25)14-26-13-15-4-2-1-3-5-15/h1-7,10,17H,8-9,12-14H2/t17-/m1/s1
InChIKeyPHDRSFMOSZRNMM-QGZVFWFLSA-N
MW360.38 g/mol
LogP4.62
Rot. Bonds5

About 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile

4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile (PubChem CID 97318501) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
PubChem CID97318501
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N2CC[C@@H](COCc3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C20H19F3N2O/c21-20(22,23)18-10-16(11-24)6-7-19(18)25-9-8-17(12-25)14-26-13-15-4-2-1-3-5-15/h1-7,10,17H,8-9,12-14H2/t17-/m1/s1
InChIKeyPHDRSFMOSZRNMM-QGZVFWFLSA-N
XLogP4.62
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile (CID 97318501) is 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(N2CC[C@@H](COCc3ccccc3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
The InChIKey is PHDRSFMOSZRNMM-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H19F3N2O/c21-20(22,23)18-10-16(11-24)6-7-19(18)25-9-8-17(12-25)14-26-13-15-4-2-1-3-5-15/h1-7,10,17H,8-9,12-14H2/t17-/m1/s1.
What are the key properties of 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile?
4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile has a molecular weight of 360.38 g/mol, XLogP of 4.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-(phenylmethoxymethyl)pyrrolidin-1-yl]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 97318501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).