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

C29H35FN2O2 — CID 57096448

IUPAC1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol
SMILESCOc1ccccc1CN[C@H]1CCCN(CCCC(O)c2ccc(F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H35FN2O2/c1-34-28-14-6-5-11-24(28)21-31-26-12-7-19-32(29(26)23-9-3-2-4-10-23)20-8-13-27(33)22-15-17-25(30)18-16-22/h2-6,9-11,14-18,26-27,29,31,33H,7-8,12-13,19-21H2,1H3/t26-,27?,29-/m0/s1
InChIKeyPQKIWYJYAKTGNP-QGWOSTIUSA-N
MW462.61 g/mol
LogP5.64
Rot. Bonds10

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

1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol (PubChem CID 57096448) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol
PubChem CID57096448
Molecular FormulaC29H35FN2O2
Molecular Weight462.61 g/mol
Exact Mass462.27
IUPAC Name1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol
SMILESCOc1ccccc1CN[C@H]1CCCN(CCCC(O)c2ccc(F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C29H35FN2O2/c1-34-28-14-6-5-11-24(28)21-31-26-12-7-19-32(29(26)23-9-3-2-4-10-23)20-8-13-27(33)22-15-17-25(30)18-16-22/h2-6,9-11,14-18,26-27,29,31,33H,7-8,12-13,19-21H2,1H3/t26-,27?,29-/m0/s1
InChIKeyPQKIWYJYAKTGNP-QGWOSTIUSA-N
XLogP5.64
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol with MolForge

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Related Compounds

6-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]hexanoic acid
CID 57301973
(2R,3R)-1-benzyl-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 54178989
4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]-1-thiophen-2-ylbutan-1-one
CID 67851590
4-[(2S,3S)-2-amino-3-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-1-yl]-1-(4-fluorophenyl)butan-1-ol
CID 67820313
trans-(1R,2R)-1-N,2-N-bis[(2-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 71414214
2-[(2-methoxyphenyl)methylamino]cyclopentan-1-ol
CID 60713485
N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
CID 18435769
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;dihydrochloride
CID 67291547
N-[(2-methoxyphenyl)methyl]-2-phenyl-1-azabicyclo[2.2.1]heptan-3-amine
CID 57312448
(2R,3R)-2-(3-fluorophenyl)-N-[(2-methoxyphenyl)methyl]piperidin-3-amine
CID 54152550
(2R,3R)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine;hydrate;dihydrochloride
CID 71311950
1-(4-fluorophenyl)-3-(3-methoxypiperidin-1-yl)propan-1-ol
CID 102967568

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol?
The IUPAC name of 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol (CID 57096448) is 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol is COc1ccccc1CN[C@H]1CCCN(CCCC(O)c2ccc(F)cc2)[C@H]1c1ccccc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol?
The InChIKey is PQKIWYJYAKTGNP-QGWOSTIUSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-34-28-14-6-5-11-24(28)21-31-26-12-7-19-32(29(26)23-9-3-2-4-10-23)20-8-13-27(33)22-15-17-25(30)18-16-22/h2-6,9-11,14-18,26-27,29,31,33H,7-8,12-13,19-21H2,1H3/t26-,27?,29-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol?
1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol has a molecular weight of 462.61 g/mol, XLogP of 5.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(2S,3S)-3-[(2-methoxyphenyl)methylamino]-2-phenylpiperidin-1-yl]butan-1-ol is sourced from PubChem (CID 57096448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).