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

C14H18F3NOS — CID 129432734

IUPAC(3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCSCCN1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c1-20-7-6-18-9-12(19)8-13(18)10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,19H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyBIHHLAJTWWDWQH-OLZOCXBDSA-N
MW305.37 g/mol
LogP3.18
Rot. Bonds4

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

(3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 129432734) has the molecular formula C14H18F3NOS and a molecular weight of 305.37 g/mol. Its IUPAC name is (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID129432734
Molecular FormulaC14H18F3NOS
Molecular Weight305.37 g/mol
Exact Mass305.11
IUPAC Name(3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCSCCN1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H18F3NOS/c1-20-7-6-18-9-12(19)8-13(18)10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,19H,6-9H2,1H3/t12-,13+/m1/s1
InChIKeyBIHHLAJTWWDWQH-OLZOCXBDSA-N
XLogP3.18
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1,5-dimethylpyrazol-4-yl)methyl]-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 109387801
2-[(2R,4S)-4-hydroxy-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethyl N,N-dimethylcarbamate
CID 99711192
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
1-(5-bromo-6-methyl-2-pyridinyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 133451721
2-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 128978262
3-(2-methylsulfanylethyl)-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 83257123
(3S,5R)-1-(2-imidazol-1-ylethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471341
(3R,5R)-1-[(1-methylpyrazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129471270
(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129481895
(3R,5R)-1-[(3-methylimidazol-4-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393579
(3R,5R)-1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129393605
N-ethyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 129425322

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 129432734) is (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is CSCCN1C[C@H](O)C[C@H]1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is BIHHLAJTWWDWQH-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H18F3NOS/c1-20-7-6-18-9-12(19)8-13(18)10-2-4-11(5-3-10)14(15,16)17/h2-5,12-13,19H,6-9H2,1H3/t12-,13+/m1/s1.
What are the key properties of (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 305.37 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-(2-methylsulfanylethyl)-5-[4-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 129432734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).