4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol

C29H35FN2O2 — CID 67820313

IUPAC4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESCOc1ccccc1C[C@@H]1CCCN(CCCC(O)c2ccc(F)cc2)[C@]1(N)c1ccccc1
InChIInChI=1S/C29H35FN2O2/c1-34-28-14-6-5-9-23(28)21-25-12-7-19-32(29(25,31)24-10-3-2-4-11-24)20-8-13-27(33)22-15-17-26(30)18-16-22/h2-6,9-11,14-18,25,27,33H,7-8,12-13,19-21,31H2,1H3/t25-,27?,29+/m0/s1
InChIKeyAQMAQUQMFOPSSO-NTMAVVCTSA-N
MW462.61 g/mol
LogP5.41
Rot. Bonds9

About 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol

4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol (PubChem CID 67820313) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol.

Molecular Properties

Compound Name4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol
PubChem CID67820313
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol
SMILESCOc1ccccc1C[C@@H]1CCCN(CCCC(O)c2ccc(F)cc2)[C@]1(N)c1ccccc1
InChIInChI=1S/C29H35FN2O2/c1-34-28-14-6-5-9-23(28)21-25-12-7-19-32(29(25,31)24-10-3-2-4-11-24)20-8-13-27(33)22-15-17-26(30)18-16-22/h2-6,9-11,14-18,25,27,33H,7-8,12-13,19-21,31H2,1H3/t25-,27?,29+/m0/s1
InChIKeyAQMAQUQMFOPSSO-NTMAVVCTSA-N
XLogP5.41
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol
CID 57096448
4-(2-methoxyphenyl)-1-phenylbutan-1-ol
CID 64513742
1-(4-fluorophenyl)-3-(3-methoxypiperidin-1-yl)propan-1-ol
CID 102967568
1-[2-(2-methoxyphenyl)ethyl]piperidin-3-amine
CID 82159159
3-(4,4-dimethylpiperidin-1-yl)-1-(4-fluorophenyl)propan-1-ol
CID 62932007
1-(4-fluorophenyl)-3-(3-methylpiperidin-1-yl)propan-1-ol
CID 55099022
1-[4-(difluoromethyl)phenyl]-2-(2-methoxyphenyl)ethanol
CID 115524903
(1R)-3-(3-aminopiperidin-1-yl)-1-phenylpropan-1-ol
CID 112742222
1-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]-3-(2-methoxyphenyl)sulfanylpropan-2-ol;dihydrochloride
CID 3072729
3-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]propanoic acid
CID 119921488
(2S,3S)-2-benzhydryl-3-[(2-methoxyphenyl)methyl]-1-azabicyclo[2.2.2]octan-2-amine
CID 154259277
1-(4-fluorophenyl)-4-morpholin-4-ylbutan-1-ol
CID 4132449

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The IUPAC name of 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol (CID 67820313) is 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol.
What is the SMILES notation for 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The canonical SMILES for 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol is COc1ccccc1C[C@@H]1CCCN(CCCC(O)c2ccc(F)cc2)[C@]1(N)c1ccccc1.
What is the InChIKey of 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
The InChIKey is AQMAQUQMFOPSSO-NTMAVVCTSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-34-28-14-6-5-9-23(28)21-25-12-7-19-32(29(25,31)24-10-3-2-4-11-24)20-8-13-27(33)22-15-17-26(30)18-16-22/h2-6,9-11,14-18,25,27,33H,7-8,12-13,19-21,31H2,1H3/t25-,27?,29+/m0/s1.
What are the key properties of 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol?
4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol has a molecular weight of 462.61 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol is sourced from PubChem (CID 67820313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).