1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol

C25H34FN3O2 — CID 73305740

IUPAC1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol
SMILESCOc1ccc(CN2CCC(O)(c3ccccc3F)CC2)cc1CC1C(C)NNC1C
InChIInChI=1S/C25H34FN3O2/c1-17-21(18(2)28-27-17)15-20-14-19(8-9-24(20)31-3)16-29-12-10-25(30,11-13-29)22-6-4-5-7-23(22)26/h4-9,14,17-18,21,27-28,30H,10-13,15-16H2,1-3H3
InChIKeyPBYKLELIQIQDMA-UHFFFAOYSA-N
MW427.56 g/mol
LogP3.36
Rot. Bonds6

About 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol

1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol (PubChem CID 73305740) has the molecular formula C25H34FN3O2 and a molecular weight of 427.56 g/mol. Its IUPAC name is 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol.

Molecular Properties

Compound Name1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol
PubChem CID73305740
Molecular FormulaC25H34FN3O2
Molecular Weight427.56 g/mol
Exact Mass427.26
IUPAC Name1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol
SMILESCOc1ccc(CN2CCC(O)(c3ccccc3F)CC2)cc1CC1C(C)NNC1C
InChIInChI=1S/C25H34FN3O2/c1-17-21(18(2)28-27-17)15-20-14-19(8-9-24(20)31-3)16-29-12-10-25(30,11-13-29)22-6-4-5-7-23(22)26/h4-9,14,17-18,21,27-28,30H,10-13,15-16H2,1-3H3
InChIKeyPBYKLELIQIQDMA-UHFFFAOYSA-N
XLogP3.36
TPSA56.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol?
The IUPAC name of 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol (CID 73305740) is 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol.
What is the SMILES notation for 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol?
The canonical SMILES for 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol is COc1ccc(CN2CCC(O)(c3ccccc3F)CC2)cc1CC1C(C)NNC1C.
What is the InChIKey of 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol?
The InChIKey is PBYKLELIQIQDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN3O2/c1-17-21(18(2)28-27-17)15-20-14-19(8-9-24(20)31-3)16-29-12-10-25(30,11-13-29)22-6-4-5-7-23(22)26/h4-9,14,17-18,21,27-28,30H,10-13,15-16H2,1-3H3.
What are the key properties of 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol?
1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol has a molecular weight of 427.56 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(3,5-dimethylpyrazolidin-4-yl)methyl]-4-methoxyphenyl]methyl]-4-(2-fluorophenyl)piperidin-4-ol is sourced from PubChem (CID 73305740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).