1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one

C28H30FNO3 — CID 67739787

IUPAC1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CC[C@](O)(c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H30FNO3/c29-24-15-13-21(14-16-24)26(31)12-7-18-30-19-17-28(33,23-10-5-2-6-11-23)25(20-30)27(32)22-8-3-1-4-9-22/h1-6,8-11,13-16,25,27,32-33H,7,12,17-20H2/t25-,27?,28+/m1/s1
InChIKeyHUMYYEKFZYZLAO-HAZSRXIQSA-N
MW447.55 g/mol
LogP4.73
Rot. Bonds8

About 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one

1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one (PubChem CID 67739787) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
PubChem CID67739787
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
SMILESO=C(CCCN1CC[C@](O)(c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(F)cc1
InChIInChI=1S/C28H30FNO3/c29-24-15-13-21(14-16-24)26(31)12-7-18-30-19-17-28(33,23-10-5-2-6-11-23)25(20-30)27(32)22-8-3-1-4-9-22/h1-6,8-11,13-16,25,27,32-33H,7,12,17-20H2/t25-,27?,28+/m1/s1
InChIKeyHUMYYEKFZYZLAO-HAZSRXIQSA-N
XLogP4.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.55
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-fluorophenyl)-4-(4-hydroxy-4-phenylpiperidin-1-yl)butan-1-one;hydrochloride
CID 13277351
1-(4-fluorophenyl)-4-[(3R,4R)-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one
CID 67739839
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561
1,1'-biphenyl;4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 86750049
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
4-[(4aS,8aS)-6-(4-fluorophenyl)-6-hydroxy-1,3,4,4a,5,7,8,8a-octahydroisoquinolin-2-yl]-1-(4-fluorophenyl)butan-1-one
CID 70055338
1-(4-fluorophenyl)-4-[(5S)-5-hydroxy-5-phenyl-2,4-dihydro-1H-3-benzazepin-3-yl]butan-1-one
CID 1145579
4-[4-(3,5-dichlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 155511820
1-(4-fluorophenyl)-4-[4-hydroxy-4-(3-methoxyphenyl)piperidin-1-yl]butan-1-one
CID 67760392
4-(4-hydroxy-4-methylpiperidin-1-yl)-1-phenylbutan-1-one
CID 81103900
2-[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl]-N,N-dimethylpropanamide
CID 56992514
2-[[1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-3-yl]methoxy]benzoic acid
CID 69153756

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one (CID 67739787) is 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one is O=C(CCCN1CC[C@](O)(c2ccccc2)[C@@H](C(O)c2ccccc2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
The InChIKey is HUMYYEKFZYZLAO-HAZSRXIQSA-N. The full InChI is InChI=1S/C28H30FNO3/c29-24-15-13-21(14-16-24)26(31)12-7-18-30-19-17-28(33,23-10-5-2-6-11-23)25(20-30)27(32)22-8-3-1-4-9-22/h1-6,8-11,13-16,25,27,32-33H,7,12,17-20H2/t25-,27?,28+/m1/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one?
1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one has a molecular weight of 447.55 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(3R,4R)-4-hydroxy-3-[hydroxy(phenyl)methyl]-4-phenylpiperidin-1-yl]butan-1-one is sourced from PubChem (CID 67739787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).