4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C18H21F3N2O — CID 59273051

IUPAC4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C18H21F3N2O/c1-11(2)16-17(24,13-4-5-13)7-8-23(16)14-6-3-12(10-22)15(9-14)18(19,20)21/h3,6,9,11,13,16,24H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1
InChIKeySYCSHYDJGPFVFI-DLBZAZTESA-N
MW338.37 g/mol
LogP3.95
Rot. Bonds3

About 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 59273051) has the molecular formula C18H21F3N2O and a molecular weight of 338.37 g/mol. Its IUPAC name is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID59273051
Molecular FormulaC18H21F3N2O
Molecular Weight338.37 g/mol
Exact Mass338.16
IUPAC Name4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)C1CC1
InChIInChI=1S/C18H21F3N2O/c1-11(2)16-17(24,13-4-5-13)7-8-23(16)14-6-3-12(10-22)15(9-14)18(19,20)21/h3,6,9,11,13,16,24H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1
InChIKeySYCSHYDJGPFVFI-DLBZAZTESA-N
XLogP3.95
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 59273051) is 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)[C@@H]1N(c2ccc(C#N)c(C(F)(F)F)c2)CC[C@@]1(O)C1CC1.
What is the InChIKey of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is SYCSHYDJGPFVFI-DLBZAZTESA-N. The full InChI is InChI=1S/C18H21F3N2O/c1-11(2)16-17(24,13-4-5-13)7-8-23(16)14-6-3-12(10-22)15(9-14)18(19,20)21/h3,6,9,11,13,16,24H,4-5,7-8H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 338.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-cyclopropyl-3-hydroxy-2-propan-2-ylpyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 59273051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).