(3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

C20H22F3NO3 — CID 100879883

IUPAC(3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCOc1cccc([C@H](O)CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3NO3/c1-27-17-7-3-5-14(9-17)19(26)12-24-11-16(25)10-18(24)13-4-2-6-15(8-13)20(21,22)23/h2-9,16,18-19,25-26H,10-12H2,1H3/t16-,18+,19+/m0/s1
InChIKeyHQKSSBGLGXFBHL-QXAKKESOSA-N
MW381.39 g/mol
LogP3.56
Rot. Bonds5

About (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol

(3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (PubChem CID 100879883) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
PubChem CID100879883
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name(3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
SMILESCOc1cccc([C@H](O)CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C20H22F3NO3/c1-27-17-7-3-5-14(9-17)19(26)12-24-11-16(25)10-18(24)13-4-2-6-15(8-13)20(21,22)23/h2-9,16,18-19,25-26H,10-12H2,1H3/t16-,18+,19+/m0/s1
InChIKeyHQKSSBGLGXFBHL-QXAKKESOSA-N
XLogP3.56
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-1-[(6-methoxypyridazin-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129481895
2-[4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 128978262
N-ethyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]acetamide
CID 129425322
(3aS,6aR)-2-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 144818592
(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
(3R,5S)-1-(2-ethoxyethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481356
N-ethyl-2-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-N-methylacetamide
CID 129447306
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
1-(azetidin-1-yl)-2-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 129471274
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
(3R,5S)-1-[(1,1-dioxothian-4-yl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129346555

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The IUPAC name of (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol (CID 100879883) is (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The canonical SMILES for (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is COc1cccc([C@H](O)CN2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
The InChIKey is HQKSSBGLGXFBHL-QXAKKESOSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-27-17-7-3-5-14(9-17)19(26)12-24-11-16(25)10-18(24)13-4-2-6-15(8-13)20(21,22)23/h2-9,16,18-19,25-26H,10-12H2,1H3/t16-,18+,19+/m0/s1.
What are the key properties of (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol?
(3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol has a molecular weight of 381.39 g/mol, XLogP of 3.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-1-[(2S)-2-hydroxy-2-(3-methoxyphenyl)ethyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol is sourced from PubChem (CID 100879883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).