(3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C16H17F3N2O2 — CID 129350256

IUPAC(3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCc1oncc1CN1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c1-10-11(7-20-23-10)8-21-9-12(22)6-15(21)13-4-2-3-5-14(13)16(17,18)19/h2-5,7,12,15,22H,6,8-9H2,1H3/t12-,15+/m0/s1
InChIKeyPQAFQRXKJRLLOM-SWLSCSKDSA-N
MW326.32 g/mol
LogP3.31
Rot. Bonds3

About (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129350256) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129350256
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Name(3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCc1oncc1CN1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F
InChIInChI=1S/C16H17F3N2O2/c1-10-11(7-20-23-10)8-21-9-12(22)6-15(21)13-4-2-3-5-14(13)16(17,18)19/h2-5,7,12,15,22H,6,8-9H2,1H3/t12-,15+/m0/s1
InChIKeyPQAFQRXKJRLLOM-SWLSCSKDSA-N
XLogP3.31
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129350256) is (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is Cc1oncc1CN1C[C@@H](O)C[C@@H]1c1ccccc1C(F)(F)F.
What is the InChIKey of (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is PQAFQRXKJRLLOM-SWLSCSKDSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-10-11(7-20-23-10)8-21-9-12(22)6-15(21)13-4-2-3-5-14(13)16(17,18)19/h2-5,7,12,15,22H,6,8-9H2,1H3/t12-,15+/m0/s1.
What are the key properties of (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 326.32 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]-5-[2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129350256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).