1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine

C25H34FN3O — CID 70840285

IUPAC1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCC([C@H](c3cccc(F)c3)N3CCNCC3C)CC2)cc1
InChIInChI=1S/C25H34FN3O/c1-19-17-27-12-15-29(19)25(22-4-3-5-23(26)16-22)21-10-13-28(14-11-21)18-20-6-8-24(30-2)9-7-20/h3-9,16,19,21,25,27H,10-15,17-18H2,1-2H3/t19?,25-/m1/s1
InChIKeyPKOFBOGOWOJHBT-OPEAARRCSA-N
MW411.56 g/mol
LogP4.08
Rot. Bonds6

About 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine

1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine (PubChem CID 70840285) has the molecular formula C25H34FN3O and a molecular weight of 411.56 g/mol. Its IUPAC name is 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine.

Molecular Properties

Compound Name1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine
PubChem CID70840285
Molecular FormulaC25H34FN3O
Molecular Weight411.56 g/mol
Exact Mass411.27
IUPAC Name1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCC([C@H](c3cccc(F)c3)N3CCNCC3C)CC2)cc1
InChIInChI=1S/C25H34FN3O/c1-19-17-27-12-15-29(19)25(22-4-3-5-23(26)16-22)21-10-13-28(14-11-21)18-20-6-8-24(30-2)9-7-20/h3-9,16,19,21,25,27H,10-15,17-18H2,1-2H3/t19?,25-/m1/s1
InChIKeyPKOFBOGOWOJHBT-OPEAARRCSA-N
XLogP4.08
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine?
The IUPAC name of 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine (CID 70840285) is 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine.
What is the SMILES notation for 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine?
The canonical SMILES for 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine is COc1ccc(CN2CCC([C@H](c3cccc(F)c3)N3CCNCC3C)CC2)cc1.
What is the InChIKey of 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine?
The InChIKey is PKOFBOGOWOJHBT-OPEAARRCSA-N. The full InChI is InChI=1S/C25H34FN3O/c1-19-17-27-12-15-29(19)25(22-4-3-5-23(26)16-22)21-10-13-28(14-11-21)18-20-6-8-24(30-2)9-7-20/h3-9,16,19,21,25,27H,10-15,17-18H2,1-2H3/t19?,25-/m1/s1.
What are the key properties of 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine?
1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine has a molecular weight of 411.56 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(3-fluorophenyl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]-2-methylpiperazine is sourced from PubChem (CID 70840285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).