[(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol

C18H19F3N2O2 — CID 110202661

IUPAC[(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccccc2OC(F)(F)F)C[C@H]1c1ccncc1
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)25-17-4-2-1-3-14(17)9-23-10-15(12-24)16(11-23)13-5-7-22-8-6-13/h1-8,15-16,24H,9-12H2/t15-,16-/m0/s1
InChIKeyPPIYZBCNNONOCY-HOTGVXAUSA-N
MW352.36 g/mol
LogP3.19
Rot. Bonds5

About [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol

[(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol (PubChem CID 110202661) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol
PubChem CID110202661
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Name[(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol
SMILESOC[C@@H]1CN(Cc2ccccc2OC(F)(F)F)C[C@H]1c1ccncc1
InChIInChI=1S/C18H19F3N2O2/c19-18(20,21)25-17-4-2-1-3-14(17)9-23-10-15(12-24)16(11-23)13-5-7-22-8-6-13/h1-8,15-16,24H,9-12H2/t15-,16-/m0/s1
InChIKeyPPIYZBCNNONOCY-HOTGVXAUSA-N
XLogP3.19
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol (CID 110202661) is [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol is OC[C@@H]1CN(Cc2ccccc2OC(F)(F)F)C[C@H]1c1ccncc1.
What is the InChIKey of [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol?
The InChIKey is PPIYZBCNNONOCY-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c19-18(20,21)25-17-4-2-1-3-14(17)9-23-10-15(12-24)16(11-23)13-5-7-22-8-6-13/h1-8,15-16,24H,9-12H2/t15-,16-/m0/s1.
What are the key properties of [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol?
[(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol has a molecular weight of 352.36 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-pyridin-4-yl-1-[[2-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 110202661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).