[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol

C28H30FNO3 — CID 138632899

IUPAC[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol
SMILESCc1c(/C=C/c2ccc(CN3CCCC(O)C3C(O)O)cc2F)cccc1-c1ccccc1
InChIInChI=1S/C28H30FNO3/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-30-16-6-11-26(31)27(30)28(32)33/h2-5,7-10,12-15,17,26-28,31-33H,6,11,16,18H2,1H3/b15-14+
InChIKeyGTVABBHNKRRDGZ-CCEZHUSRSA-N
MW447.55 g/mol
LogP4.61
Rot. Bonds6

About [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol

[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol (PubChem CID 138632899) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol.

Molecular Properties

Compound Name[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol
PubChem CID138632899
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol
SMILESCc1c(/C=C/c2ccc(CN3CCCC(O)C3C(O)O)cc2F)cccc1-c1ccccc1
InChIInChI=1S/C28H30FNO3/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-30-16-6-11-26(31)27(30)28(32)33/h2-5,7-10,12-15,17,26-28,31-33H,6,11,16,18H2,1H3/b15-14+
InChIKeyGTVABBHNKRRDGZ-CCEZHUSRSA-N
XLogP4.61
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-(9-Anthracenylmethyl)-3-piperidinol
CID 2845863
1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606842
1-[[3-Fluoro-4-[2-(2-methyl-3-phenylphenyl)ethynyl]phenyl]methyl]-3-hydroxypiperidine-2-carboxylic acid
CID 138606838
1-[[3-chloro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-2-(hydroxymethyl)piperidin-3-ol
CID 138606858
2-(hydroxymethyl)-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidin-3-ol
CID 138606859
3-hydroxy-1-[[3-methyl-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylic acid
CID 138606905
3-Piperidinol, 1-benzyl-2-(diphenylmethyl)-, hydrochloride
CID 209529
1-[(2,4-Dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]-3-phenylpropan-2-ol
CID 46007253
1-[(2,4-Dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]hex-5-en-2-ol
CID 46007256
1-[(2,5-Dimethylphenyl)methyl-[(4-fluorophenyl)methyl]amino]butan-2-ol
CID 46007894
2-[4-(3-fluorophenyl)phenyl]-1-[(E)-3-phenylprop-2-enyl]piperidin-4-ol
CID 18423540
1-Benzyl-2-[4-(3-fluorophenyl)phenyl]piperidin-4-ol
CID 22600026

Frequently Asked Questions

What is the IUPAC name of [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol?
The IUPAC name of [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol (CID 138632899) is [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol.
What is the SMILES notation for [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol?
The canonical SMILES for [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol is Cc1c(/C=C/c2ccc(CN3CCCC(O)C3C(O)O)cc2F)cccc1-c1ccccc1.
What is the InChIKey of [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol?
The InChIKey is GTVABBHNKRRDGZ-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H30FNO3/c1-19-21(9-5-10-24(19)22-7-3-2-4-8-22)14-15-23-13-12-20(17-25(23)29)18-30-16-6-11-26(31)27(30)28(32)33/h2-5,7-10,12-15,17,26-28,31-33H,6,11,16,18H2,1H3/b15-14+.
What are the key properties of [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol?
[1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol has a molecular weight of 447.55 g/mol, XLogP of 4.61, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]-3-hydroxypiperidin-2-yl]methanediol is sourced from PubChem (CID 138632899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).