(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C15H16F3N3O2 — CID 155026012

IUPAC(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESC[C@@]1(O)CCN(c2ccc(C3=NNC=CO3)cc2C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O2/c1-14(22)4-6-21(9-14)12-3-2-10(8-11(12)15(16,17)18)13-20-19-5-7-23-13/h2-3,5,7-8,19,22H,4,6,9H2,1H3/t14-/m1/s1
InChIKeyGIWZEQZPUHEXIU-CQSZACIVSA-N
MW327.31 g/mol
LogP2.42
Rot. Bonds2

About (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 155026012) has the molecular formula C15H16F3N3O2 and a molecular weight of 327.31 g/mol. Its IUPAC name is (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID155026012
Molecular FormulaC15H16F3N3O2
Molecular Weight327.31 g/mol
Exact Mass327.12
IUPAC Name(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESC[C@@]1(O)CCN(c2ccc(C3=NNC=CO3)cc2C(F)(F)F)C1
InChIInChI=1S/C15H16F3N3O2/c1-14(22)4-6-21(9-14)12-3-2-10(8-11(12)15(16,17)18)13-20-19-5-7-23-13/h2-3,5,7-8,19,22H,4,6,9H2,1H3/t14-/m1/s1
InChIKeyGIWZEQZPUHEXIU-CQSZACIVSA-N
XLogP2.42
TPSA57.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4H-1,3,4-oxadiazin-5-one
CID 154664194
3-[4-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663938
3-[4-(3,3-difluoropyrrolidin-1-yl)-3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyridazin-6-one
CID 137473741
5-[6-(3-hydroxy-3-methylpyrrolidin-1-yl)-5-(trifluoromethyl)-3-pyridinyl]-6-methyl-3,6-dihydro-1,3,4-oxadiazin-2-one
CID 154664266
3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-1,5-dihydro-1,2,4-triazin-6-one
CID 154663846
4-methyl-1-[2-(trifluoromethyl)phenyl]azepan-4-ol
CID 107407391
3-[4-(4,4-difluoropiperidin-1-yl)-3-(trifluoromethyl)phenyl]-5-(4-fluorophenyl)-1,2,4-oxadiazole
CID 58404482
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-3-methylpyrrolidin-3-ol
CID 103725154
(3S)-1-[4-(5,6-dihydro-4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]piperidin-3-ol
CID 155025957
4-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]azepan-4-ol
CID 107407458
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzenecarboximidamide
CID 103356345

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 155026012) is (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is C[C@@]1(O)CCN(c2ccc(C3=NNC=CO3)cc2C(F)(F)F)C1.
What is the InChIKey of (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is GIWZEQZPUHEXIU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H16F3N3O2/c1-14(22)4-6-21(9-14)12-3-2-10(8-11(12)15(16,17)18)13-20-19-5-7-23-13/h2-3,5,7-8,19,22H,4,6,9H2,1H3/t14-/m1/s1.
What are the key properties of (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 327.31 g/mol, XLogP of 2.42, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-1-[4-(4H-1,3,4-oxadiazin-2-yl)-2-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 155026012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).